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

• ChemBase编号: 375581
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N(CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1nnn(c1)Cc1ccccc1C)C
• InChI: InChI=1S/C21H31N5O2/c1-17-6-4-5-7-19(17)15-26-16-20(22-23-26)21(27)24(2)14-18-8-10-25(11-9-18)12-13-28-3/h4-7,16,18H,8-15H2,1-3H3
• InChIKey: VGRHYCPCGLBQCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7233655
• LogD (pH = 7.4): 0.9413529
• Log P: 2.3823986
• 摩尔折射率: 122.7846 cm^3
• 极化性: 42.13004 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 1.33
• LOG S: -2.0
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7