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

• ChemBase编号: 366662
• 分子式: C32H39N5O3
• 平均质量: 541.68376
• 单一同位素质量: 541.30529013
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2cc(CN(CC3NC(=O)CC3)C)ccc2)cc(nc2c1cccc2)C1CC1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1cc(nc2c1cccc2)C1CC1)CC1CCC(=O)N1
• InChI: InChI=1S/C32H39N5O3/c1-35(22-25-11-12-31(38)33-25)21-23-5-4-6-26(19-23)40-18-17-36-13-15-37(16-14-36)32(39)28-20-30(24-9-10-24)34-29-8-3-2-7-27(28)29/h2-8,19-20,24-25H,9-18,21-22H2,1H3,(H,33,38)
• InChIKey: DYOCWWPWLNGNCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.288274
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8176466
• LogD (pH = 7.4): 2.065799
• Log P: 3.081258
• 摩尔折射率: 155.9459 cm^3
• 极化性: 61.517414 Å^3
• 极化表面积: 78.01 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: 3.78
• LOG S: -3.43
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 10