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

• ChemBase编号: 532627
• 分子式: C30H39N5O3
• 平均质量: 517.66236
• 单一同位素质量: 517.30529013
• SMILES: c12c(c([nH]c1ccc(C(=O)N1CCN(CC1)CCOc1cc(CN(CC3NC(=O)CC3)C)ccc1)c2)C)C
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1ccc2c(c1)c(C)c([nH]2)C)CC1CCC(=O)N1
• InChI: InChI=1S/C30H39N5O3/c1-21-22(2)31-28-9-7-24(18-27(21)28)30(37)35-13-11-34(12-14-35)15-16-38-26-6-4-5-23(17-26)19-33(3)20-25-8-10-29(36)32-25/h4-7,9,17-18,25,31H,8,10-16,19-20H2,1-3H3,(H,32,36)
• InChIKey: KJLXQAJPLVEJFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2876425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.97564226
• LogD (pH = 7.4): 1.8233297
• Log P: 2.8241818
• 摩尔折射率: 151.3113 cm^3
• 极化性: 58.90918 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.8
• LOG S: -3.33
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 9