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

• ChemBase编号: 513323
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1(C(CC(=O)N2CCC(CC2)OC)C(=O)NCC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: COC1CCN(CC1)C(=O)CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H33N3O3/c1-32-22-12-15-28(16-13-22)25(30)18-24-26(31)27-14-17-29(24)19-23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,22-24H,12-19H2,1H3,(H,27,31)
• InChIKey: QLQANPYXJIXHLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.253199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.027008852
• LogD (pH = 7.4): 1.6058422
• Log P: 1.9538203
• 摩尔折射率: 125.3772 cm^3
• 极化性: 48.803413 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -1.85
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6