N-(2-hydroxyethyl)-N-methyl-1-[1-(3-phenylbutyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 725271
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(nnn(c1)C1CCN(CC1)CCC(c1ccccc1)C)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCN(CC1)CCC(c1ccccc1)C)C
• InChI: InChI=1S/C21H31N5O2/c1-17(18-6-4-3-5-7-18)8-11-25-12-9-19(10-13-25)26-16-20(22-23-26)21(28)24(2)14-15-27/h3-7,16-17,19,27H,8-15H2,1-2H3
• InChIKey: MQUDLSTZDLHQJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5621467
• LogD (pH = 7.4): -0.17945331
• Log P: 1.785499
• 摩尔折射率: 122.0788 cm^3
• 极化性: 42.05986 Å^3
• 极化表面积: 74.49 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: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -3.46
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 8