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

• ChemBase编号: 604366
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N(CCN1CCCC1)C
• Canonical SMILES: CN(C(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1)CCN1CCCC1
• InChI: InChI=1S/C26H34N4O2/c1-28(17-18-29-14-5-6-15-29)25(31)19-24-26(32)27-13-16-30(24)20-21-9-11-23(12-10-21)22-7-3-2-4-8-22/h2-4,7-12,24H,5-6,13-20H2,1H3,(H,27,32)
• InChIKey: OEOJWRQLJCASMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.250666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9898257
• LogD (pH = 7.4): 0.8704727
• Log P: 2.2768636
• 摩尔折射率: 128.2764 cm^3
• 极化性: 51.097668 Å^3
• 极化表面积: 55.89 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: 4.54
• LOG S: -1.51
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 8