1-phenyl-N-(piperidin-4-yl)-N-(pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 582639
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(Cc1cnccc1)C1CCNCC1
• Canonical SMILES: O=C(N(C1CCNCC1)Cc1cccnc1)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C20H22N6O/c27-20(19-15-26(24-23-19)18-6-2-1-3-7-18)25(17-8-11-21-12-9-17)14-16-5-4-10-22-13-16/h1-7,10,13,15,17,21H,8-9,11-12,14H2
• InChIKey: SEBYFNBDHAQHCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-(piperidin-4-yl)-N-(pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-phenyl-N-(piperidin-4-yl)-N-(pyridin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-phenyl-N-4-piperidinyl-N-(3-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7798249
• LogD (pH = 7.4): -1.0236591
• Log P: 1.5125902
• 摩尔折射率: 103.8886 cm^3
• 极化性: 39.908226 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -0.98
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5