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

• ChemBase编号: 778967
• 分子式: C26H40N4O3
• 平均质量: 456.6208
• 单一同位素质量: 456.31004116
• SMILES: N1(C(=O)CC2CCCC2)CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)CC1CCCC1)CC1CCC(=O)N1
• InChI: InChI=1S/C26H40N4O3/c1-28(20-23-9-10-25(31)27-23)19-22-7-4-8-24(17-22)33-16-15-29-11-13-30(14-12-29)26(32)18-21-5-2-3-6-21/h4,7-8,17,21,23H,2-3,5-6,9-16,18-20H2,1H3,(H,27,31)
• InChIKey: JTJYSGBKKYFQRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(3-{2-[4-(2-cyclopentylacetyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 5-({[(3-{2-[4-(2-cyclopentylacetyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• 别名: 5-{[(3-{2-[4-(cyclopentylacetyl)-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): -1.9239787
• LogD (pH = 7.4): 0.9931641
• Log P: 2.0157976
• 摩尔折射率: 130.5397 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: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -1.48
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 10