3-hydroxy-2-methyl-N-{[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methyl}benzamide

• ChemBase编号: 606725
• 分子式: C17H23F3N2O2
• 平均质量: 344.3719296
• 单一同位素质量: 344.17116265
• SMILES: C(CCN1CCC(CNC(=O)c2c(c(O)ccc2)C)CC1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1C)O)NCC1CCN(CC1)CCC(F)(F)F
• InChI: InChI=1S/C17H23F3N2O2/c1-12-14(3-2-4-15(12)23)16(24)21-11-13-5-8-22(9-6-13)10-7-17(18,19)20/h2-4,13,23H,5-11H2,1H3,(H,21,24)
• InChIKey: APHORJIEHNUUGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-2-methyl-N-{[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methyl}benzamide
• IUPAC传统名: 3-hydroxy-2-methyl-N-{[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methyl}benzamide
• 别名: 3-hydroxy-2-methyl-N-{[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.320698
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.007244068
• LogD (pH = 7.4): 1.7787098
• Log P: 2.4276588
• 摩尔折射率: 87.2262 cm^3
• 极化性: 32.16989 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -3.71
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5