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

• ChemBase编号: 658415
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: N1(C(=O)c2n[nH]cc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C21H28N4O4/c1-28-17-7-6-16(19(12-17)29-2)13-22-20(26)8-5-15-4-3-11-25(14-15)21(27)18-9-10-23-24-18/h6-7,9-10,12,15H,3-5,8,11,13-14H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: PFMHLEARTXDJCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.321393
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5713626
• LogD (pH = 7.4): 1.5708548
• Log P: 1.5713711
• 摩尔折射率: 109.9841 cm^3
• 极化性: 41.695724 Å^3
• 极化表面积: 96.55 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: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -3.17
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 8