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

• ChemBase编号: 547280
• 分子式: C21H30F3N3O
• 平均质量: 397.4776096
• 单一同位素质量: 397.23409726
• SMILES: C(c1cc(CNC(=O)CCC2CCN(CC2)C2CNCCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)C1CCCNC1
• InChI: InChI=1S/C21H30F3N3O/c22-21(23,24)18-4-1-3-17(13-18)14-26-20(28)7-6-16-8-11-27(12-9-16)19-5-2-10-25-15-19/h1,3-4,13,16,19,25H,2,5-12,14-15H2,(H,26,28)
• InChIKey: JEGBXUCMJHQVQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185114
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8650156
• LogD (pH = 7.4): 0.44500965
• Log P: 3.0166664
• 摩尔折射率: 104.7869 cm^3
• 极化性: 39.884468 Å^3
• 极化表面积: 44.37 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: 2.45
• LOG S: -4.19
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7