N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-2-(piperidin-4-yl)acetamide

• ChemBase编号: 316226
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: [C@@H](NC(=O)CC1CCNCC1)([C@@H](c1ccccc1)O)c1ccccc1
• Canonical SMILES: O=C(N[C@H]([C@@H](c1ccccc1)O)c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C21H26N2O2/c24-19(15-16-11-13-22-14-12-16)23-20(17-7-3-1-4-8-17)21(25)18-9-5-2-6-10-18/h1-10,16,20-22,25H,11-15H2,(H,23,24)/t20-,21+/m0/s1
• InChIKey: VZGZBFWDDDVGPJ-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-2-(piperidin-4-yl)acetamide
• IUPAC传统名: N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-2-(piperidin-4-yl)acetamide
• 别名: N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-2-piperidin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.30712
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.8574486
• LogD (pH = 7.4): -0.19185056
• Log P: 2.3639455
• 摩尔折射率: 99.2272 cm^3
• 极化性: 39.127678 Å^3
• 极化表面积: 61.36 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: 3
• Log P: 2.53
• LOG S: -3.83
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6