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

• ChemBase编号: 854025
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(C(=O)C2CCC2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)C1CCC1
• InChI: InChI=1S/C22H32N2O4/c1-27-19-10-9-18(20(13-19)28-2)14-23-21(25)11-8-16-5-4-12-24(15-16)22(26)17-6-3-7-17/h9-10,13,16-17H,3-8,11-12,14-15H2,1-2H3,(H,23,25)
• InChIKey: WAMYHDGLBYYFJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclobutanecarbonylpiperidin-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-(1-cyclobutanecarbonylpiperidin-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• 别名: 3-[1-(cyclobutylcarbonyl)piperidin-3-yl]-N-(2,4-dimethoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.388036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2515264
• LogD (pH = 7.4): 2.2515273
• Log P: 2.2515273
• 摩尔折射率: 107.9984 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: 2.02
• LOG S: -3.76
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8