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

• ChemBase编号: 743654
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: C(=O)(N1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1)c1c[nH]nc1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C21H28N4O4/c1-28-18-7-6-16(19(10-18)29-2)11-22-20(26)8-5-15-4-3-9-25(14-15)21(27)17-12-23-24-13-17/h6-7,10,12-13,15H,3-5,8-9,11,14H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: KQMRUHNXXZVVRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.972828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1854873
• LogD (pH = 7.4): 1.1843694
• Log P: 1.1855208
• 摩尔折射率: 110.3561 cm^3
• 极化性: 41.691734 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: 0.32
• LOG S: -3.7
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 8