5-{[({3-[2-(4-cyclohexanecarbonylpiperazin-1-yl)ethoxy]phenyl}methyl)(methyl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 476121
• 分子式: C26H40N4O3
• 平均质量: 456.6208
• 单一同位素质量: 456.31004116
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)C1CCCCC1
• Canonical SMILES: O=C1CCC(N1)CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)C1CCCCC1)C
• InChI: InChI=1S/C26H40N4O3/c1-28(20-23-10-11-25(31)27-23)19-21-6-5-9-24(18-21)33-17-16-29-12-14-30(15-13-29)26(32)22-7-3-2-4-8-22/h5-6,9,18,22-23H,2-4,7-8,10-17,19-20H2,1H3,(H,27,31)
• InChIKey: NZCQZUBOQRQJOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[({3-[2-(4-cyclohexanecarbonylpiperazin-1-yl)ethoxy]phenyl}methyl)(methyl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-{[({3-[2-(4-cyclohexanecarbonylpiperazin-1-yl)ethoxy]phenyl}methyl)(methyl)amino]methyl}pyrrolidin-2-one
• 别名: 5-{[(3-{2-[4-(cyclohexylcarbonyl)-1-piperazinyl]ethoxy}benzyl)(methyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.288274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6143713
• LogD (pH = 7.4): 1.2581927
• Log P: 2.2717648
• 摩尔折射率: 130.5656 cm^3
• 极化性: 51.11642 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -1.2
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9