N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 518872
• 分子式: C20H27N5O4
• 平均质量: 401.45948
• 单一同位素质量: 401.20630437
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3c(cc(cc3)OC)OC)CCC2)ncn[nH]1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)c1ncn[nH]1
• InChI: InChI=1S/C20H27N5O4/c1-28-16-7-6-15(17(10-16)29-2)11-21-18(26)8-5-14-4-3-9-25(12-14)20(27)19-22-13-23-24-19/h6-7,10,13-14H,3-5,8-9,11-12H2,1-2H3,(H,21,26)(H,22,23,24)
• InChIKey: CPJLSZWMJRLAGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(2H-1,2,4-triazole-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-[1-(1H-1,2,4-triazol-5-ylcarbonyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 6.1654058
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7938755
• LogD (pH = 7.4): -0.230472
• Log P: 0.876546
• 摩尔折射率: 109.0074 cm^3
• 极化性: 40.846703 Å^3
• 极化表面积: 109.44 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: 2
• Log P: -0.2
• LOG S: -3.27
• 极化表面积: 109.44 Å^2
• 可自由旋转的化学键: 8