N-[(2-chlorophenyl)methyl]-3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]propanamide

• ChemBase编号: 419090
• 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)OC)F)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C23H26ClFN2O3/c1-30-21-10-9-17(13-20(21)25)23(29)27-12-4-5-16(15-27)8-11-22(28)26-14-18-6-2-3-7-19(18)24/h2-3,6-7,9-10,13,16H,4-5,8,11-12,14-15H2,1H3,(H,26,28)
• InChIKey: CRGGGWNMAVHGST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]propanamide
• 别名: N-(2-chlorobenzyl)-3-[1-(3-fluoro-4-methoxybenzoyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.345227
• 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: 43.893288 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: 3.49
• LOG S: -5.25
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6