N-{[4-(morpholin-4-yl)phenyl]methyl}-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 438369
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NCc1ccc(N2CCOCC2)cc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)NCc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C21H30N6O2/c28-21(20-17-27(24-23-20)11-10-25-8-2-1-3-9-25)22-16-18-4-6-19(7-5-18)26-12-14-29-15-13-26/h4-7,17H,1-3,8-16H2,(H,22,28)
• InChIKey: QNMWHWRACPPTMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(morpholin-4-yl)phenyl]methyl}-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[4-(morpholin-4-yl)phenyl]methyl}-1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[4-(4-morpholinyl)benzyl]-1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.76061
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.98041844
• LogD (pH = 7.4): 0.7538035
• Log P: 1.9634238
• 摩尔折射率: 125.1983 cm^3
• 极化性: 42.626774 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.8
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 7