2-hydroxy-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide

• ChemBase编号: 485904
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(=O)(c1c(O)cccc1)N(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: Oc1ccccc1C(=O)N(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C21H26N2O2/c1-22(21(25)19-11-5-6-12-20(19)24)18-10-7-14-23(16-18)15-13-17-8-3-2-4-9-17/h2-6,8-9,11-12,18,24H,7,10,13-16H2,1H3
• InChIKey: NUGZMTQDUPIQIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
• IUPAC传统名: 2-hydroxy-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
• 别名: 2-hydroxy-N-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.9078836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3170153
• LogD (pH = 7.4): 3.0025842
• Log P: 3.330881
• 摩尔折射率: 101.5086 cm^3
• 极化性: 38.82183 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.68
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5