2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[2-(piperidin-1-yl)ethyl]acetamide

• ChemBase编号: 830614
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1CCCCC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)NCCN1CCCCC1
• InChI: InChI=1S/C27H36N4O2/c32-26(28-14-18-30-16-8-3-9-17-30)20-25-27(33)29-15-19-31(25)21-24(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-2,4-7,10-13,24-25H,3,8-9,14-21H2,(H,28,32)(H,29,33)
• InChIKey: JGWCRHVXTYKCDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[2-(piperidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[2-(piperidin-1-yl)ethyl]acetamide
• 别名: 2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]-N-[2-(1-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.289301
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1509619
• LogD (pH = 7.4): 1.2362729
• Log P: 2.6379688
• 摩尔折射率: 132.1661 cm^3
• 极化性: 51.48947 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.52
• LOG S: -2.07
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 9