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

• ChemBase编号: 710299
• 分子式: C23H26ClFN2O3
• 平均质量: 432.9155432
• 单一同位素质量: 432.1615986
• SMILES: C(=O)(c1c(cc(cc1)F)Cl)N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C23H26ClFN2O3/c1-15-12-18(30-2)7-9-21(15)26-22(28)10-5-16-4-3-11-27(14-16)23(29)19-8-6-17(25)13-20(19)24/h6-9,12-13,16H,3-5,10-11,14H2,1-2H3,(H,26,28)
• InChIKey: LOAGLJYGZTWQDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-chloro-4-fluorobenzoyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(2-chloro-4-fluorobenzoyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-[1-(2-chloro-4-fluorobenzoyl)-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): 4.5922713
• LogD (pH = 7.4): 4.5922713
• Log P: 4.5922713
• 摩尔折射率: 117.2137 cm^3
• 极化性: 43.82927 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: 3.67
• LOG S: -6.41
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5