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

• ChemBase编号: 531418
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)CN2CC(=O)NCC2)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C1NCCN(C1)CC(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c27-21-16-25(15-13-24-21)17-22(28)26-14-7-12-23(18-26,19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11H,7,12-18H2,(H,24,27)
• InChIKey: MFBKCUHIWDIRHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.046864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7947762
• LogD (pH = 7.4): 1.8913207
• Log P: 1.8927019
• 摩尔折射率: 120.2189 cm^3
• 极化性: 42.665943 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.69
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4