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

• ChemBase编号: 545894
• 分子式: C32H38N4O3
• 平均质量: 526.66912
• 单一同位素质量: 526.2943911
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1ccc(cc1)c1ccccc1)CC1CCC(=O)N1
• InChI: InChI=1S/C32H38N4O3/c1-34(24-29-14-15-31(37)33-29)23-25-6-5-9-30(22-25)39-21-20-35-16-18-36(19-17-35)32(38)28-12-10-27(11-13-28)26-7-3-2-4-8-26/h2-13,22,29H,14-21,23-24H2,1H3,(H,33,37)
• InChIKey: OLCJRSWPXTUZJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({methyl[(3-{2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 5-({methyl[(3-{2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl]amino}methyl)pyrrolidin-2-one
• 别名: 5-{[(3-{2-[4-(4-biphenylylcarbonyl)-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): -0.16050908
• LogD (pH = 7.4): 2.6560051
• Log P: 3.6596625
• 摩尔折射率: 155.1701 cm^3
• 极化性: 61.14846 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 4.44
• LOG S: -3.41
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 10