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

• ChemBase编号: 530615
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(C(=O)C2(CC2)C)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)C1(C)CC1
• InChI: InChI=1S/C22H32N2O4/c1-22(10-11-22)21(26)24-12-4-5-16(15-24)6-9-20(25)23-14-17-7-8-18(27-2)13-19(17)28-3/h7-8,13,16H,4-6,9-12,14-15H2,1-3H3,(H,23,25)
• InChIKey: KUTQKVVNGGPDTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-{1-[(1-methylcyclopropyl)carbonyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.469431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3629713
• LogD (pH = 7.4): 2.362973
• Log P: 2.362973
• 摩尔折射率: 107.8984 cm^3
• 极化性: 42.11004 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.74
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8