1-cyclohexyl-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 829938
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCC1CCN(CCc2ccccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H33N5O/c29-23(22-18-28(26-25-22)21-9-5-2-6-10-21)24-17-20-12-15-27(16-13-20)14-11-19-7-3-1-4-8-19/h1,3-4,7-8,18,20-21H,2,5-6,9-17H2,(H,24,29)
• InChIKey: CUJOQZDPGWGANM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.723576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4500959
• LogD (pH = 7.4): 1.8693081
• Log P: 3.7802083
• 摩尔折射率: 127.5724 cm^3
• 极化性: 44.39017 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -5.71
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7