3-[1-(2-chlorobenzoyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 453969
• 分子式: C23H27ClN2O3
• 平均质量: 414.92508
• 单一同位素质量: 414.17102041
• SMILES: C(=O)(N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C23H27ClN2O3/c1-16-14-18(29-2)10-11-21(16)25-22(27)12-9-17-6-5-13-26(15-17)23(28)19-7-3-4-8-20(19)24/h3-4,7-8,10-11,14,17H,5-6,9,12-13,15H2,1-2H3,(H,25,27)
• InChIKey: YGFJXGBDCNTVBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-chlorobenzoyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(2-chlorobenzoyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-[1-(2-chlorobenzoyl)-3-piperidinyl]-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.449569
• LogD (pH = 7.4): 4.449569
• Log P: 4.449569
• 摩尔折射率: 116.9973 cm^3
• 极化性: 44.126038 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -6.21
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5