-
1-(4,7-dimethylquinazolin-2-yl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
-
ChemBase ID:
340870
-
Molecular Formular:
C24H28N4O
-
Molecular Mass:
388.50532
-
Monoisotopic Mass:
388.22631154
-
SMILES and InChIs
SMILES:
c1(nc2c(c(n1)C)ccc(c2)C)N1CC(C(=O)N[C@H](c2ccccc2)C)CCC1
Canonical SMILES:
O=C(C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)C)N[C@H](c1ccccc1)C
InChI:
InChI=1S/C24H28N4O/c1-16-11-12-21-18(3)26-24(27-22(21)14-16)28-13-7-10-20(15-28)23(29)25-17(2)19-8-5-4-6-9-19/h4-6,8-9,11-12,14,17,20H,7,10,13,15H2,1-3H3,(H,25,29)/t17-,20?/m0/s1
InChIKey:
IRNQSIKZDDOMBV-DIMJTDRSSA-N
-
Cite this record
CBID:340870 http://www.chembase.cn/molecule-340870.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
1-(4,7-dimethylquinazolin-2-yl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
|
|
|
IUPAC Traditional name
|
1-(4,7-dimethylquinazolin-2-yl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
|
|
|
Synonyms
|
1-(4,7-dimethyl-2-quinazolinyl)-N-[(1S*)-1-phenylethyl]-3-piperidinecarboxamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
15.302894
|
H Acceptors
|
4
|
H Donor
|
1
|
LogD (pH = 5.5)
|
4.4811006
|
LogD (pH = 7.4)
|
4.640999
|
Log P
|
4.6434836
|
Molar Refractivity
|
116.786 cm3
|
Polarizability
|
45.54883 Å3
|
Polar Surface Area
|
58.12 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
1
|
Log P
|
4.88
|
LOG S
|
-6.67
|
Polar Surface Area
|
58.12 Å2
|
Rotatable Bonds
|
4
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent