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

• ChemBase编号: 512232
• 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(Cc2ncccc2)C)C(=O)NCC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccccn1)C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H30N4O2/c1-30(19-23-14-8-9-15-28-23)26(32)18-25-27(33)29-16-17-31(25)20-24(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,24-25H,16-20H2,1H3,(H,29,33)
• InChIKey: QXNMZXJZWIYMPE-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-2-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]-N-methyl-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.134013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5776518
• LogD (pH = 7.4): 2.2274125
• Log P: 2.5809069
• 摩尔折射率: 128.8352 cm^3
• 极化性: 50.175747 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: -3.06
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8