3-(1-{[4-(2-hydroxyethoxy)phenyl]methyl}piperidin-3-yl)-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 717833
• 分子式: C24H29F3N2O3
• 平均质量: 450.4938696
• 单一同位素质量: 450.21302746
• SMILES: C(c1ccc(NC(=O)CCC2CN(Cc3ccc(cc3)OCCO)CCC2)cc1)(F)(F)F
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)CCC(=O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C24H29F3N2O3/c25-24(26,27)20-6-8-21(9-7-20)28-23(31)12-5-18-2-1-13-29(16-18)17-19-3-10-22(11-4-19)32-15-14-30/h3-4,6-11,18,30H,1-2,5,12-17H2,(H,28,31)
• InChIKey: OPIMZKKXDBRAQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-(2-hydroxyethoxy)phenyl]methyl}piperidin-3-yl)-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-(1-{[4-(2-hydroxyethoxy)phenyl]methyl}piperidin-3-yl)-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-{1-[4-(2-hydroxyethoxy)benzyl]-3-piperidinyl}-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 2
• Log P: 4.54
• LOG S: -5.58

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.105542
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1096137
• LogD (pH = 7.4): 2.8022583
• Log P: 4.1632543
• 摩尔折射率: 119.0882 cm^3
• 极化性: 44.46644 Å^3
• 极化表面积: 61.8 Å^2