2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}-N-[2-(pyrrolidin-1-yl)ethyl]acetamide

• ChemBase编号: 700477
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1CCCC1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1)NCCN1CCCC1
• InChI: InChI=1S/C25H32N4O2/c30-24(26-12-16-28-14-4-5-15-28)18-23-25(31)27-13-17-29(23)19-20-8-10-22(11-9-20)21-6-2-1-3-7-21/h1-3,6-11,23H,4-5,12-19H2,(H,26,30)(H,27,31)
• InChIKey: XOZRPEXSUZHVAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}-N-[2-(pyrrolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}-N-[2-(pyrrolidin-1-yl)ethyl]acetamide
• 别名: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.205812
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.087649
• LogD (pH = 7.4): 0.7904761
• Log P: 2.0531876
• 摩尔折射率: 123.3797 cm^3
• 极化性: 49.252068 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 4.04
• LOG S: -1.85
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8