N-(4-methoxyphenyl)-4-{[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide

• ChemBase编号: 777074
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: n1nc(cn1CC1CCN(C(=O)Nc2ccc(cc2)OC)CC1)CN1CCCC1
• Canonical SMILES: COc1ccc(cc1)NC(=O)N1CCC(CC1)Cn1nnc(c1)CN1CCCC1
• InChI: InChI=1S/C21H30N6O2/c1-29-20-6-4-18(5-7-20)22-21(28)26-12-8-17(9-13-26)14-27-16-19(23-24-27)15-25-10-2-3-11-25/h4-7,16-17H,2-3,8-15H2,1H3,(H,22,28)
• InChIKey: HKCQVKFJIOYWSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxyphenyl)-4-{[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• IUPAC传统名: N-(4-methoxyphenyl)-4-{[4-(pyrrolidin-1-ylmethyl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• 别名: N-(4-methoxyphenyl)-4-{[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.046062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.035163894
• LogD (pH = 7.4): 1.6208731
• Log P: 1.913225
• 摩尔折射率: 125.0152 cm^3
• 极化性: 42.797855 Å^3
• 极化表面积: 75.52 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: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -3.12
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6