-
4-(3-methyl-1H-1,2,4-triazol-5-yl)-1-[(3R,5R)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperidine
-
ChemBase ID:
341086
-
Molecular Formular:
C19H30N6O2
-
Molecular Mass:
374.4805
-
Monoisotopic Mass:
374.24302423
-
SMILES and InChIs
SMILES:
n1c([nH]nc1C)C1CCN(C(=O)[C@@H]2C[C@@H](C(=O)N3CCCC3)CNC2)CC1
Canonical SMILES:
O=C(N1CCC(CC1)c1[nH]nc(n1)C)[C@H]1CNC[C@@H](C1)C(=O)N1CCCC1
InChI:
InChI=1S/C19H30N6O2/c1-13-21-17(23-22-13)14-4-8-25(9-5-14)19(27)16-10-15(11-20-12-16)18(26)24-6-2-3-7-24/h14-16,20H,2-12H2,1H3,(H,21,22,23)/t15-,16-/m1/s1
InChIKey:
FHFPFGNLBXDPFZ-HZPDHXFCSA-N
-
Cite this record
CBID:341086 http://www.chembase.cn/molecule-341086.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
4-(3-methyl-1H-1,2,4-triazol-5-yl)-1-[(3R,5R)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperidine
|
|
|
IUPAC Traditional name
|
4-(5-methyl-2H-1,2,4-triazol-3-yl)-1-[(3R,5R)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperidine
|
|
|
Synonyms
|
4-(3-methyl-1H-1,2,4-triazol-5-yl)-1-{[(3R*,5R*)-5-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]carbonyl}piperidine
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
9.356603
|
H Acceptors
|
5
|
H Donor
|
2
|
LogD (pH = 5.5)
|
-3.387589
|
LogD (pH = 7.4)
|
-1.844295
|
Log P
|
-0.78417563
|
Molar Refractivity
|
103.5022 cm3
|
Polarizability
|
39.274956 Å3
|
Polar Surface Area
|
94.22 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
2
|
Log P
|
-0.45
|
LOG S
|
-2.86
|
Polar Surface Area
|
94.22 Å2
|
Rotatable Bonds
|
3
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent