4-(2,2-diphenylethyl)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 462931
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1(C(CC(=O)N2CCC(CC2)O)C(=O)NCC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: OC1CCN(CC1)C(=O)CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H31N3O3/c29-21-11-14-27(15-12-21)24(30)17-23-25(31)26-13-16-28(23)18-22(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,21-23,29H,11-18H2,(H,26,31)
• InChIKey: JYBROIZWIFDYAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.274198
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6701357
• LogD (pH = 7.4): 0.96271986
• Log P: 1.3106939
• 摩尔折射率: 120.626 cm^3
• 极化性: 46.888165 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 1.88
• LOG S: -1.99
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6