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

• ChemBase编号: 680030
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c(cc2)OC)OC)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(c(c1)OC)OC)CC
• InChI: InChI=1S/C21H31N5O3/c1-5-25(6-2)21(27)18-15-26(23-22-18)17-9-11-24(12-10-17)14-16-7-8-19(28-3)20(13-16)29-4/h7-8,13,15,17H,5-6,9-12,14H2,1-4H3
• InChIKey: FFTPQOVSGPXSFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5860397
• LogD (pH = 7.4): 1.1747124
• Log P: 1.8536254
• 摩尔折射率: 124.3055 cm^3
• 极化性: 42.88 Å^3
• 极化表面积: 72.72 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: 7
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.29
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4