N-(3-chloro-4-fluorophenyl)-3-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 713497
• 分子式: C23H27ClFN3O2
• 平均质量: 431.9307832
• 单一同位素质量: 431.17758302
• SMILES: N1(Cc2ccc(NC(=O)C)cc2)CCC(CCC(=O)Nc2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C23H27ClFN3O2/c1-16(29)26-19-5-2-18(3-6-19)15-28-12-10-17(11-13-28)4-9-23(30)27-20-7-8-22(25)21(24)14-20/h2-3,5-8,14,17H,4,9-13,15H2,1H3,(H,26,29)(H,27,30)
• InChIKey: CYPWDEKNDXPAGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}propanamide
• 别名: 3-{1-[4-(acetylamino)benzyl]-4-piperidinyl}-N-(3-chloro-4-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.929882
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7901525
• LogD (pH = 7.4): 2.332345
• Log P: 4.0396824
• 摩尔折射率: 120.3202 cm^3
• 极化性: 44.933334 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 4.38
• LOG S: -5.87
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7