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

• ChemBase编号: 654916
• 分子式: C21H31N7O
• 平均质量: 397.51714
• 单一同位素质量: 397.25900865
• SMILES: N1(CC(C(=O)NCCn2cnnc2)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCCn1cnnc1
• InChI: InChI=1S/C21H31N7O/c29-21(23-8-12-27-16-24-25-17-27)19-4-2-9-28(15-19)20-5-10-26(11-6-20)14-18-3-1-7-22-13-18/h1,3,7,13,16-17,19-20H,2,4-6,8-12,14-15H2,(H,23,29)
• InChIKey: DWAYUVDGEKEBGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.65
• LOG S: -1.55
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 114.9984 cm^3
• 极化性: 43.543648 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.524984
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.266784
• LogD (pH = 7.4): -3.4010162
• Log P: -0.6839969