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

• ChemBase编号: 348541
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2c(cc(cc2)OC)OC)n[nH]cc1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C20H26N4O4/c1-27-15-4-5-16(18(13-15)28-2)22-19(25)6-3-14-8-11-24(12-9-14)20(26)17-7-10-21-23-17/h4-5,7,10,13-14H,3,6,8-9,11-12H2,1-2H3,(H,21,23)(H,22,25)
• InChIKey: VSYZWPATTQIMIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-3-[1-(1H-pyrazole-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-3-[1-(1H-pyrazole-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(2,4-dimethoxyphenyl)-3-[1-(1H-pyrazol-3-ylcarbonyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 10.321155
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7865044
• LogD (pH = 7.4): 1.7859962
• Log P: 1.7865127
• 摩尔折射率: 107.0069 cm^3
• 极化性: 39.853943 Å^3
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.05
• LOG S: -3.29
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 7