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

• ChemBase编号: 519609
• 分子式: C22H26F3N3O
• 平均质量: 405.4565496
• 单一同位素质量: 405.20279713
• SMILES: C(c1cc(CNC(=O)CCC2CCN(Cc3ccncc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H26F3N3O/c23-22(24,25)20-3-1-2-19(14-20)15-27-21(29)5-4-17-8-12-28(13-9-17)16-18-6-10-26-11-7-18/h1-3,6-7,10-11,14,17H,4-5,8-9,12-13,15-16H2,(H,27,29)
• InChIKey: HZDZZXMIWYVOMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.046432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30989346
• LogD (pH = 7.4): 1.9735974
• Log P: 3.422306
• 摩尔折射率: 107.307 cm^3
• 极化性: 40.406185 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.83
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7