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

• ChemBase编号: 767177
• 分子式: C29H40N4O6
• 平均质量: 540.6511
• 单一同位素质量: 540.29478502
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2cc(CN(CC3NC(=O)CC3)C)ccc2)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N1CCN(CC1)CCOc1cccc(c1)CN(CC1CCC(=O)N1)C
• InChI: InChI=1S/C29H40N4O6/c1-31(20-22-8-11-26(34)30-22)19-21-6-5-7-23(18-21)39-17-16-32-12-14-33(15-13-32)29(35)24-9-10-25(36-2)28(38-4)27(24)37-3/h5-7,9-10,18,22H,8,11-17,19-20H2,1-4H3,(H,30,34)
• InChIKey: ARAJFQPHPAOHIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.288274
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.1888795
• LogD (pH = 7.4): 0.5475653
• Log P: 1.5394232
• 摩尔折射率: 149.4235 cm^3
• 极化性: 57.750317 Å^3
• 极化表面积: 92.81 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.95
• LOG S: -1.43
• 极化表面积: 92.81 Å^2
• 可自由旋转的化学键: 9