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

• ChemBase编号: 475456
• 分子式: C22H39N5O
• 平均质量: 389.57796
• 单一同位素质量: 389.31546089
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N(CC1CCN(CC(C)C)CC1)C
• Canonical SMILES: CC(CN1CCC(CC1)CN(C(=O)c1nnn(c1)CCC1CCCCC1)C)C
• InChI: InChI=1S/C22H39N5O/c1-18(2)15-26-12-9-20(10-13-26)16-25(3)22(28)21-17-27(24-23-21)14-11-19-7-5-4-6-8-19/h17-20H,4-16H2,1-3H3
• InChIKey: LEFMALKJMLWPEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.47658303
• LogD (pH = 7.4): 1.5290891
• Log P: 3.916681
• 摩尔折射率: 126.2545 cm^3
• 极化性: 44.080334 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.19
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7