4-[(4-methylphenyl)methyl]-3-{2-oxo-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 648054
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N1CCC(N2CCCC2)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C23H34N4O2/c1-18-4-6-19(7-5-18)17-27-15-10-24-23(29)21(27)16-22(28)26-13-8-20(9-14-26)25-11-2-3-12-25/h4-7,20-21H,2-3,8-17H2,1H3,(H,24,29)
• InChIKey: QPXNWTFGZFRCCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylphenyl)methyl]-3-{2-oxo-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-[(4-methylphenyl)methyl]-3-{2-oxo-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]ethyl}piperazin-2-one
• 别名: 4-(4-methylbenzyl)-3-{2-oxo-2-[4-(1-pyrrolidinyl)-1-piperidinyl]ethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.223075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3537123
• LogD (pH = 7.4): -1.2339424
• Log P: 1.1512213
• 摩尔折射率: 115.6134 cm^3
• 极化性: 44.838886 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -1.24
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5