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

• ChemBase编号: 339006
• 分子式: C23H35N5O
• 平均质量: 397.5569
• 单一同位素质量: 397.28416077
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(CC1CCN(CC(C)C)CC1)C
• Canonical SMILES: CC(CN1CCC(CC1)CN(C(=O)c1nnn(c1)CCCc1ccccc1)C)C
• InChI: InChI=1S/C23H35N5O/c1-19(2)16-27-14-11-21(12-15-27)17-26(3)23(29)22-18-28(25-24-22)13-7-10-20-8-5-4-6-9-20/h4-6,8-9,18-19,21H,7,10-17H2,1-3H3
• InChIKey: GFWYFOQTAIWCJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(1-isobutyl-4-piperidinyl)methyl]-N-methyl-1-(3-phenylpropyl)-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): 0.45338783
• LogD (pH = 7.4): 1.5058938
• Log P: 3.8934858
• 摩尔折射率: 129.8001 cm^3
• 极化性: 45.120735 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.29
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8