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

• ChemBase编号: 689421
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(=O)(N(CCc1ccccc1)C1CCN(CC1)C)c1cc(CO)ccc1
• Canonical SMILES: OCc1cccc(c1)C(=O)N(C1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-23-13-11-21(12-14-23)24(15-10-18-6-3-2-4-7-18)22(26)20-9-5-8-19(16-20)17-25/h2-9,16,21,25H,10-15,17H2,1H3
• InChIKey: WJKYOYRNQZCLOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.833278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28315628
• LogD (pH = 7.4): 1.476898
• Log P: 2.543829
• 摩尔折射率: 106.5644 cm^3
• 极化性: 40.751087 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.04
• LOG S: -3.51
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6