[(3S,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidin-3-yl]methanol

• ChemBase ID: 328781
• Molecular Formular: C20H34N6O2
• Molecular Mass: 390.52296
• Monoisotopic Mass: 390.27432436
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1C[C@@H](CN2CCN(CCC2)C)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)C(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C20H34N6O2/c1-23-6-4-7-24(10-9-23)12-16-11-17(15-27)14-25(13-16)20(28)19-22-21-18-5-2-3-8-26(18)19/h16-17,27H,2-15H2,1H3/t16-,17+/m1/s1
• InChIKey: ROCXGXHJJAQJCE-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidin-3-yl]methanol
• IUPAC Traditional name: [(3S,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidin-3-yl]methanol
• Synonyms: [(3S*,5R*)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430058
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.676832
• LogD (pH = 7.4): -3.1477993
• Log P: -1.0059323
• Molar Refractivity: 111.799 cm^3
• Polarizability: 41.767017 Å^3
• Polar Surface Area: 77.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.27
• LOG S: -2.56
• Polar Surface Area: 77.73 Å^2
• Rotatable Bonds: 4