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

• ChemBase编号: 839521
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: n1nc(cn1CC1CCN(C(=O)NCc2ccccc2)CC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)CN1CCOCC1)NCc1ccccc1
• InChI: InChI=1S/C21H30N6O2/c28-21(22-14-18-4-2-1-3-5-18)26-8-6-19(7-9-26)15-27-17-20(23-24-27)16-25-10-12-29-13-11-25/h1-5,17,19H,6-16H2,(H,22,28)
• InChIKey: IBBWOSVZPXATNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.83225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0181224
• LogD (pH = 7.4): 1.1515076
• Log P: 1.1535031
• 摩尔折射率: 123.1397 cm^3
• 极化性: 42.824574 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: 0.98
• LOG S: -2.94
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6