3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-[(4-phenylphenyl)methyl]piperazin-2-one

• ChemBase编号: 568563
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H29N3O3/c28-21-10-13-26(14-11-21)23(29)16-22-24(30)25-12-15-27(22)17-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h1-9,21-22,28H,10-17H2,(H,25,30)
• InChIKey: BXEVFYWIMPMIMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-[(4-phenylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-[(4-phenylphenyl)methyl]piperazin-2-one
• 别名: 4-(4-biphenylylmethyl)-3-[2-(4-hydroxy-1-piperidinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.199043
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0027427208
• LogD (pH = 7.4): 1.1010292
• Log P: 1.1704812
• 摩尔折射率: 116.4406 cm^3
• 极化性: 46.48036 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -2.25
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5