3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 739879
• 分子式: C21H24F3N3O
• 平均质量: 391.4299696
• 单一同位素质量: 391.18714706
• SMILES: C(c1ccc(NC(=O)CCC2CN(Cc3cnccc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C21H24F3N3O/c22-21(23,24)18-6-8-19(9-7-18)26-20(28)10-5-16-4-2-12-27(14-16)15-17-3-1-11-25-13-17/h1,3,6-9,11,13,16H,2,4-5,10,12,14-15H2,(H,26,28)
• InChIKey: UDVGWLMZGGPZFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-[1-(3-pyridinylmethyl)-3-piperidinyl]-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.151675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9162463
• LogD (pH = 7.4): 2.667474
• Log P: 3.793355
• 摩尔折射率: 104.1758 cm^3
• 极化性: 38.56865 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.99
• LOG S: -5.07
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6