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

• ChemBase编号: 594627
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: N1(C(=O)Cc2ccccc2)CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)Cc1ccccc1)CC1CCC(=O)N1
• InChI: InChI=1S/C27H36N4O3/c1-29(21-24-10-11-26(32)28-24)20-23-8-5-9-25(18-23)34-17-16-30-12-14-31(15-13-30)27(33)19-22-6-3-2-4-7-22/h2-9,18,24H,10-17,19-21H2,1H3,(H,28,32)
• InChIKey: DWIWKKDLRFQSJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({methyl[(3-{2-[4-(2-phenylacetyl)piperazin-1-yl]ethoxy}phenyl)methyl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 5-({methyl[(3-{2-[4-(2-phenylacetyl)piperazin-1-yl]ethoxy}phenyl)methyl]amino}methyl)pyrrolidin-2-one
• 别名: 5-{[methyl(3-{2-[4-(phenylacetyl)-1-piperazinyl]ethoxy}benzyl)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): -1.964933
• LogD (pH = 7.4): 0.9667566
• Log P: 1.9926023
• 摩尔折射率: 134.0853 cm^3
• 极化性: 52.23162 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: 2.68
• LOG S: -1.38
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 10