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

• ChemBase编号: 640227
• 分子式: C25H29F3N2O2
• 平均质量: 446.5051696
• 单一同位素质量: 446.21811284
• SMILES: C(c1cc(CNC(=O)CCC2CCN(C(=O)CCc3ccccc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C25H29F3N2O2/c26-25(27,28)22-8-4-7-21(17-22)18-29-23(31)11-9-20-13-15-30(16-14-20)24(32)12-10-19-5-2-1-3-6-19/h1-8,17,20H,9-16,18H2,(H,29,31)
• InChIKey: CCZJFTUTBOCWFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.040677
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.421308
• LogD (pH = 7.4): 4.421308
• Log P: 4.421308
• 摩尔折射率: 118.4454 cm^3
• 极化性: 44.67688 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.74
• LOG S: -6.71
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8