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

• ChemBase编号: 657407
• 分子式: C33H40N4O3
• 平均质量: 540.6957
• 单一同位素质量: 540.31004116
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)c1ccc(c2ccc(cc2)C)cc1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1ccc(cc1)c1ccc(cc1)C)CC1CCC(=O)N1
• InChI: InChI=1S/C33H40N4O3/c1-25-6-8-27(9-7-25)28-10-12-29(13-11-28)33(39)37-18-16-36(17-19-37)20-21-40-31-5-3-4-26(22-31)23-35(2)24-30-14-15-32(38)34-30/h3-13,22,30H,14-21,23-24H2,1-2H3,(H,34,38)
• InChIKey: HQHRNJLTMYDKTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[methyl({[3-(2-{4-[4-(4-methylphenyl)benzoyl]piperazin-1-yl}ethoxy)phenyl]methyl})amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-{[methyl({[3-(2-{4-[4-(4-methylphenyl)benzoyl]piperazin-1-yl}ethoxy)phenyl]methyl})amino]methyl}pyrrolidin-2-one
• 别名: 5-({methyl[3-(2-{4-[(4'-methyl-4-biphenylyl)carbonyl]-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): 0.3521204
• LogD (pH = 7.4): 3.169315
• Log P: 4.173084
• 摩尔折射率: 160.2113 cm^3
• 极化性: 62.91327 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.94
• LOG S: -3.9
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 10