N-[(3,4-difluorophenyl)methyl]-3-[1-(4-formylbenzoyl)piperidin-3-yl]propanamide

• ChemBase编号: 617411
• 分子式: C23H24F2N2O3
• 平均质量: 414.4450664
• 单一同位素质量: 414.17549908
• SMILES: N1(C(=O)c2ccc(C=O)cc2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=Cc1ccc(cc1)C(=O)N1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H24F2N2O3/c24-20-9-5-18(12-21(20)25)13-26-22(29)10-6-16-2-1-11-27(14-16)23(30)19-7-3-17(15-28)4-8-19/h3-5,7-9,12,15-16H,1-2,6,10-11,13-14H2,(H,26,29)
• InChIKey: RSDGMFYETNPCTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-[1-(4-formylbenzoyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-[1-(4-formylbenzoyl)piperidin-3-yl]propanamide
• 别名: N-(3,4-difluorobenzyl)-3-[1-(4-formylbenzoyl)-3-piperidinyl]propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -5.32

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.038934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1945853
• LogD (pH = 7.4): 3.1945856
• Log P: 3.1945856
• 摩尔折射率: 110.7591 cm^3
• 极化性: 41.084877 Å^3
• 极化表面积: 66.48 Å^2