N-cyclopropyl-1-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 709699
• 分子式: C20H27N7O2
• 平均质量: 397.47408
• 单一同位素质量: 397.22262314
• SMILES: c12n(nnn1)ccc(C(=O)N1CCC(N3CC(C(=O)NC4CC4)CCC3)CC1)c2
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccn2c(c1)nnn2)NC1CC1
• InChI: InChI=1S/C20H27N7O2/c28-19(21-16-3-4-16)15-2-1-8-26(13-15)17-6-9-25(10-7-17)20(29)14-5-11-27-18(12-14)22-23-24-27/h5,11-12,15-17H,1-4,6-10,13H2,(H,21,28)
• InChIKey: IGTYMVCRROBUMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidin-4-yl)piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.536517
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1092012
• LogD (pH = 7.4): -1.7278509
• Log P: 0.23904723
• 摩尔折射率: 120.6317 cm^3
• 极化性: 40.752857 Å^3
• 极化表面积: 95.73 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: -1.24
• LOG S: -2.35
• 极化表面积: 95.73 Å^2
• 可自由旋转的化学键: 4