3-[1-(3-chloro-4-fluorobenzoyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 744263
• 分子式: C23H26ClFN2O3
• 平均质量: 432.9155432
• 单一同位素质量: 432.1615986
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C23H26ClFN2O3/c1-30-19-6-2-4-17(12-19)14-26-22(28)10-7-16-5-3-11-27(15-16)23(29)18-8-9-21(25)20(24)13-18/h2,4,6,8-9,12-13,16H,3,5,7,10-11,14-15H2,1H3,(H,26,28)
• InChIKey: UGTIJLWEIQCMST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-chloro-4-fluorobenzoyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(3-chloro-4-fluorobenzoyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• 别名: 3-[1-(3-chloro-4-fluorobenzoyl)-3-piperidinyl]-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.912384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7857544
• LogD (pH = 7.4): 3.7857547
• Log P: 3.7857547
• 摩尔折射率: 115.2267 cm^3
• 极化性: 43.91871 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -5.81
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6