4-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-1-phenylpiperazin-2-one

• ChemBase编号: 550960
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN1CC(=O)N(CC1)c1ccccc1)O
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)CC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C24H29N3O3/c28-22-18-25(16-17-27(22)21-10-5-2-6-11-21)19-24(30)13-7-14-26(23(24)29)15-12-20-8-3-1-4-9-20/h1-6,8-11,30H,7,12-19H2
• InChIKey: YOUZVBXNHZGBPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-1-phenylpiperazin-2-one
• IUPAC传统名: 4-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-1-phenylpiperazin-2-one
• 别名: 4-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-1-phenylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.441651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0341681
• LogD (pH = 7.4): 1.8940254
• Log P: 1.9301326
• 摩尔折射率: 116.108 cm^3
• 极化性: 45.113686 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.62
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6