3-hydroxy-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)benzamide

• ChemBase编号: 484484
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(=O)(N(CCc1ccccc1)C1CCN(CC1)C)c1cc(O)ccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cccc(c1)O)CCc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-22-13-11-19(12-14-22)23(15-10-17-6-3-2-4-7-17)21(25)18-8-5-9-20(24)16-18/h2-9,16,19,24H,10-15H2,1H3
• InChIKey: PYHHYMXRPYTIOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)benzamide
• IUPAC传统名: 3-hydroxy-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)benzamide
• 别名: 3-hydroxy-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.970877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19052538
• LogD (pH = 7.4): 1.9360853
• Log P: 2.5125427
• 摩尔折射率: 101.7294 cm^3
• 极化性: 38.897335 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: 2.87
• LOG S: -3.54
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5