1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N-(1H-1,2,4-triazol-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 467630
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: n1c(n[nH]c1)CNC(=O)C1CN(C2CCN(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCc1n[nH]cn1
• InChI: InChI=1S/C20H29N7O/c28-20(22-12-19-23-15-24-25-19)17-4-2-8-27(14-17)18-5-9-26(10-6-18)13-16-3-1-7-21-11-16/h1,3,7,11,15,17-18H,2,4-6,8-10,12-14H2,(H,22,28)(H,23,24,25)
• InChIKey: XUNJHZIOFYVAJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N-(1H-1,2,4-triazol-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N-(1H-1,2,4-triazol-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(pyridin-3-ylmethyl)-N-(1H-1,2,4-triazol-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.720251
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.511051
• LogD (pH = 7.4): -2.427448
• Log P: -1.2586571
• 摩尔折射率: 109.8265 cm^3
• 极化性: 41.693806 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.5
• LOG S: -1.58
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 6