2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 409183
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: N1(C(CC(=O)N(Cc2cnccc2)C)C(=O)NCC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C27H30N4O2/c1-30(19-21-9-8-14-28-18-21)26(32)17-25-27(33)29-15-16-31(25)20-24(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-14,18,24-25H,15-17,19-20H2,1H3,(H,29,33)
• InChIKey: SXWGXQVYYCCCIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]-N-methyl-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.129111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42422968
• LogD (pH = 7.4): 2.1333237
• Log P: 2.499435
• 摩尔折射率: 129.3574 cm^3
• 极化性: 50.17488 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -2.06
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8