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

• ChemBase编号: 726589
• 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(CC2)Cc2ccncc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCc1n[nH]cn1
• InChI: InChI=1S/C20H29N7O/c28-20(22-12-19-23-15-24-25-19)17-2-1-9-27(14-17)18-5-10-26(11-6-18)13-16-3-7-21-8-4-16/h3-4,7-8,15,17-18H,1-2,5-6,9-14H2,(H,22,28)(H,23,24,25)
• InChIKey: HWPPKGYTXSQXTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.722028
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.600986
• LogD (pH = 7.4): -2.4555469
• Log P: -1.2733924
• 摩尔折射率: 109.8265 cm^3
• 极化性: 41.693554 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