N-cyclopropyl-3-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propanamide

• ChemBase编号: 347291
• 分子式: C20H27F3N2O
• 平均质量: 368.4363896
• 单一同位素质量: 368.20754815
• SMILES: C(c1c(CCC2CN(CCC(=O)NC3CC3)CCC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(NC1CC1)CCN1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H27F3N2O/c21-20(22,23)18-6-2-1-5-16(18)8-7-15-4-3-12-25(14-15)13-11-19(26)24-17-9-10-17/h1-2,5-6,15,17H,3-4,7-14H2,(H,24,26)
• InChIKey: VWNKSDCJRUOCJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.82045
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.49133307
• LogD (pH = 7.4): 1.6808356
• Log P: 3.9035923
• 摩尔折射率: 96.5865 cm^3
• 极化性: 36.45749 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.11
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8