4-benzyl-3-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 352149
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: C(C1N(Cc2ccccc2)CCNC1=O)C(=O)N1CCC(CC1)(c1ccccc1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1ccccc1)CC1C(=O)NCCN1Cc1ccccc1
• InChI: InChI=1S/C24H29N3O3/c28-22(26-14-11-24(30,12-15-26)20-9-5-2-6-10-20)17-21-23(29)25-13-16-27(21)18-19-7-3-1-4-8-19/h1-10,21,30H,11-18H2,(H,25,29)
• InChIKey: OGPWCAKRXFNRIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-benzyl-3-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-benzyl-3-[2-(4-hydroxy-4-phenyl-1-piperidinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Log P: 1.1714977
• 摩尔折射率: 115.8066 cm^3
• 极化性: 45.11889 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.746802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07634109
• LogD (pH = 7.4): 1.1128116

Provided by Chembridge

• Log P: 1.93
• LOG S: -2.49
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2