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

• ChemBase编号: 354856
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)N1CCCCC1)Cc1ccccc1C
• InChI: InChI=1S/C24H36N4O2/c1-19-7-3-4-8-20(19)18-28-16-11-25-24(30)22(28)17-23(29)27-14-9-21(10-15-27)26-12-5-2-6-13-26/h3-4,7-8,21-22H,2,5-6,9-18H2,1H3,(H,25,30)
• InChIKey: MKCDXYHJGCSREP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.224914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1305106
• LogD (pH = 7.4): -0.7061332
• Log P: 1.5957899
• 摩尔折射率: 120.2144 cm^3
• 极化性: 46.68141 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: 2.58
• LOG S: -0.99
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5