N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3-(2-oxopiperidin-1-yl)propanamide

• ChemBase编号: 702836
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)CCCC1)CCC(=O)N[C@H]([C@@H](c1ccccc1)O)c1ccccc1
• Canonical SMILES: O=C(N[C@H]([C@@H](c1ccccc1)O)c1ccccc1)CCN1CCCCC1=O
• InChI: InChI=1S/C22H26N2O3/c25-19(14-16-24-15-8-7-13-20(24)26)23-21(17-9-3-1-4-10-17)22(27)18-11-5-2-6-12-18/h1-6,9-12,21-22,27H,7-8,13-16H2,(H,23,25)/t21-,22+/m0/s1
• InChIKey: KGTQIYHDOZBOTD-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3-(2-oxopiperidin-1-yl)propanamide
• IUPAC传统名: N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3-(2-oxopiperidin-1-yl)propanamide
• 别名: N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3-(2-oxopiperidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.190301
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0987432
• LogD (pH = 7.4): 2.0987427
• Log P: 2.0987432
• 摩尔折射率: 104.1164 cm^3
• 极化性: 40.63646 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.85
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7