4-(2,2-diphenylethyl)-3-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 679291
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1(C(CC(=O)N2CCCCC2)C(=O)NCC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCCC1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H31N3O2/c29-24(27-15-8-3-9-16-27)18-23-25(30)26-14-17-28(23)19-22(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-2,4-7,10-13,22-23H,3,8-9,14-19H2,(H,26,30)
• InChIKey: KGEGJFHITSQGAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.424015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8621705
• LogD (pH = 7.4): 2.4950304
• Log P: 2.8430004
• 摩尔折射率: 119.0437 cm^3
• 极化性: 46.27648 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.97
• LOG S: -2.63
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6