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7-methanesulfonyl-4-methyl-2-[4-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]quinazoline

ChemBase ID: 410125
Molecular Formular: C22H30N4O3S
Molecular Mass: 430.5636
Monoisotopic Mass: 430.20386184
SMILES and InChIs

SMILES:
c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)N2C(C)CCCC2)CC1
Canonical SMILES:
CC1CCCCN1C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
InChI:
InChI=1S/C22H30N4O3S/c1-15-6-4-5-11-26(15)21(27)17-9-12-25(13-10-17)22-23-16(2)19-8-7-18(30(3,28)29)14-20(19)24-22/h7-8,14-15,17H,4-6,9-13H2,1-3H3
InChIKey:
DIXKPOJXOYXIKK-UHFFFAOYSA-N

Cite this record

CBID:410125 http://www.chembase.cn/molecule-410125.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-methanesulfonyl-4-methyl-2-[4-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]quinazoline
IUPAC Traditional name
7-methanesulfonyl-4-methyl-2-[4-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]quinazoline
Synonyms
4-methyl-2-{4-[(2-methyl-1-piperidinyl)carbonyl]-1-piperidinyl}-7-(methylsulfonyl)quinazoline

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 19.672232  H Acceptors
H Donor LogD (pH = 5.5) 2.1638894 
LogD (pH = 7.4) 2.1640306  Log P 2.1640325 
Molar Refractivity 118.3285 cm3 Polarizability 46.78478 Å3
Polar Surface Area 83.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.68  LOG S -4.23 
Polar Surface Area 83.47 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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