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

• ChemBase编号: 602560
• 分子式: C19H25F3N2O3
• 平均质量: 386.4086096
• 单一同位素质量: 386.18172733
• SMILES: C(c1cc(CNC(=O)CCC2CCN(C(=O)CCO)CC2)ccc1)(F)(F)F
• Canonical SMILES: OCCC(=O)N1CCC(CC1)CCC(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O3/c20-19(21,22)16-3-1-2-15(12-16)13-23-17(26)5-4-14-6-9-24(10-7-14)18(27)8-11-25/h1-3,12,14,25H,4-11,13H2,(H,23,26)
• InChIKey: KLMAGDMXGZDRSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.032673
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5621642
• LogD (pH = 7.4): 1.5621642
• Log P: 1.5621643
• 摩尔折射率: 95.5241 cm^3
• 极化性: 35.86628 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.15
• LOG S: -3.0
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8