N-(1-{1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl}-2-(2,4-difluorophenyl)ethyl)-N-methylpropanamide

• ChemBase编号: 331692
• 分子式: C25H29ClF2N2O3
• 平均质量: 478.9591664
• 单一同位素质量: 478.18347692
• SMILES: C(N(C(=O)CC)C)(Cc1c(cc(cc1)F)F)C1CCN(C(=O)COc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCC(=O)N(C(C1CCN(CC1)C(=O)COc1ccc(cc1)Cl)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C25H29ClF2N2O3/c1-3-24(31)29(2)23(14-18-4-7-20(27)15-22(18)28)17-10-12-30(13-11-17)25(32)16-33-21-8-5-19(26)6-9-21/h4-9,15,17,23H,3,10-14,16H2,1-2H3
• InChIKey: FMLHPDDAOHYZQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl}-2-(2,4-difluorophenyl)ethyl)-N-methylpropanamide
• IUPAC传统名: N-(1-{1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl}-2-(2,4-difluorophenyl)ethyl)-N-methylpropanamide
• 别名: N-[1-{1-[(4-chlorophenoxy)acetyl]-4-piperidinyl}-2-(2,4-difluorophenyl)ethyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 16.586504
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3111544
• LogD (pH = 7.4): 4.3111544
• Log P: 4.3111544
• 摩尔折射率: 123.664 cm^3
• 极化性: 47.486 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.2
• LOG S: -4.54
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7