N-cyclopropyl-1-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 541886
• 分子式: C20H27N7O2
• 平均质量: 397.47408
• 单一同位素质量: 397.22262314
• SMILES: n12c(nnn1)ccc(C(=O)N1CCC(N3CC(C(=O)NC4CC4)CCC3)CC1)c2
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccc2n(c1)nnn2)NC1CC1
• InChI: InChI=1S/C20H27N7O2/c28-19(21-16-4-5-16)14-2-1-9-26(12-14)17-7-10-25(11-8-17)20(29)15-3-6-18-22-23-24-27(18)13-15/h3,6,13-14,16-17H,1-2,4-5,7-12H2,(H,21,28)
• InChIKey: SBHUVDPSNNGQRN-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-6-carbonyl}piperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-4-yl)piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.568019
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1166751
• LogD (pH = 7.4): -1.7525086
• Log P: 0.23904723
• 摩尔折射率: 120.6317 cm^3
• 极化性: 40.750816 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