5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 562907
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)(c2ccccc2)O)C1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C25H30N2O3/c28-23-12-11-21(19-27(23)16-13-20-7-3-1-4-8-20)24(29)26-17-14-25(30,15-18-26)22-9-5-2-6-10-22/h1-10,21,30H,11-19H2
• InChIKey: MDRRELOWNBIWNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-1-(2-phenylethyl)piperidin-2-one
• 别名: 5-[(4-hydroxy-4-phenyl-1-piperidinyl)carbonyl]-1-(2-phenylethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 13.997465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.087132
• LogD (pH = 7.4): 2.0871325
• Log P: 2.0871327
• 摩尔折射率: 117.0512 cm^3
• 极化性: 45.436264 Å^3
• 极化表面积: 60.85 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: 1.92
• LOG S: -4.5
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5