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

• ChemBase编号: 621556
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)c1ncccc1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1ccccn1)CC1CCC(=O)N1
• InChI: InChI=1S/C25H33N5O3/c1-28(19-21-8-9-24(31)27-21)18-20-5-4-6-22(17-20)33-16-15-29-11-13-30(14-12-29)25(32)23-7-2-3-10-26-23/h2-7,10,17,21H,8-9,11-16,18-19H2,1H3,(H,27,31)
• InChIKey: ZCKIYDLDTWKXCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({methyl[(3-{2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 5-({methyl[(3-{2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amino}methyl)pyrrolidin-2-one
• 别名: 5-{[methyl(3-{2-[4-(2-pyridinylcarbonyl)-1-piperazinyl]ethoxy}benzyl)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): -2.5194962
• LogD (pH = 7.4): 0.1919578
• Log P: 1.180615
• 摩尔折射率: 127.505 cm^3
• 极化性: 49.282715 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -1.22
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 9