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

• ChemBase编号: 559500
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(nnn(c1)C1CCN(Cc2c(c(OC)ccc2)OC)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)Cc1cccc(c1OC)OC)CC
• InChI: InChI=1S/C21H31N5O3/c1-5-25(6-2)21(27)18-15-26(23-22-18)17-10-12-24(13-11-17)14-16-8-7-9-19(28-3)20(16)29-4/h7-9,15,17H,5-6,10-14H2,1-4H3
• InChIKey: IOFBNOVNXHZFAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl}-N,N-diethyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(2,3-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): -0.46782464
• LogD (pH = 7.4): 1.2728224
• Log P: 1.8536254
• 摩尔折射率: 124.3055 cm^3
• 极化性: 42.880238 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: -2.52
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4