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

• ChemBase编号: 411731
• 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)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)C(c1ccccc1)c1ccccc1)CC1CCC(=O)N1
• InChI: InChI=1S/C33H40N4O3/c1-35(25-29-15-16-31(38)34-29)24-26-9-8-14-30(23-26)40-22-21-36-17-19-37(20-18-36)33(39)32(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-14,23,29,32H,15-22,24-25H2,1H3,(H,34,38)
• InChIKey: CSJUUOGIFYNWAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(3-{2-[4-(2,2-diphenylacetyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 5-({[(3-{2-[4-(2,2-diphenylacetyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• 别名: 5-{[(3-{2-[4-(diphenylacetyl)-1-piperazinyl]ethoxy}benzyl)(methyl)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): -0.24561915
• LogD (pH = 7.4): 2.6510596
• Log P: 3.6693926
• 摩尔折射率: 158.7548 cm^3
• 极化性: 61.836178 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.02
• LOG S: -2.58
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 11