2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(pyrimidin-4-ylmethyl)acetamide

• ChemBase编号: 384987
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: N1(C(CC(=O)N(Cc2ncncc2)C)C(=O)NCC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1)Cc1ccncn1
• InChI: InChI=1S/C26H29N5O2/c1-30(17-22-12-13-27-19-29-22)25(32)16-24-26(33)28-14-15-31(24)18-23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,19,23-24H,14-18H2,1H3,(H,28,33)
• InChIKey: BOMNITBICOTFTP-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-(pyrimidin-4-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(pyrimidin-4-ylmethyl)acetamide
• 别名: 2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]-N-methyl-N-(4-pyrimidinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.983713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.097812906
• LogD (pH = 7.4): 1.5316212
• Log P: 1.8750689
• 摩尔折射率: 127.6564 cm^3
• 极化性: 49.27633 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.35
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8