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

• ChemBase编号: 558406
• 分子式: C30H41N5O4
• 平均质量: 535.67764
• 单一同位素质量: 535.31585482
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)c1ccc(N2CCOCC2)cc1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCOCC1)CC1CCC(=O)N1
• InChI: InChI=1S/C30H41N5O4/c1-32(23-26-7-10-29(36)31-26)22-24-3-2-4-28(21-24)39-20-15-33-11-13-35(14-12-33)30(37)25-5-8-27(9-6-25)34-16-18-38-19-17-34/h2-6,8-9,21,26H,7,10-20,22-23H2,1H3,(H,31,36)
• InChIKey: BKKBZOWEUYCKPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.288274
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.963534
• LogD (pH = 7.4): 0.89164776
• Log P: 1.9019804
• 摩尔折射率: 153.537 cm^3
• 极化性: 58.643414 Å^3
• 极化表面积: 77.59 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: 6
• 质子供体: 1
• Log P: 2.68
• LOG S: -1.91
• 极化表面积: 77.59 Å^2
• 可自由旋转的化学键: 10