[(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编号: 328781
• 分子式: C20H34N6O2
• 平均质量: 390.52296
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: [(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传统名: [(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
• 别名: [(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

理论计算性质

JChem

• Acid pKa: 15.430058
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.676832
• LogD (pH = 7.4): -3.1477993
• Log P: -1.0059323
• 摩尔折射率: 111.799 cm^3
• 极化性: 41.767017 Å^3
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.27
• LOG S: -2.56
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 4