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

• ChemBase编号: 417493
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)C1CC1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)C1CC1)CC1CCC(=O)N1
• InChI: InChI=1S/C23H34N4O3/c1-25(17-20-7-8-22(28)24-20)16-18-3-2-4-21(15-18)30-14-13-26-9-11-27(12-10-26)23(29)19-5-6-19/h2-4,15,19-20H,5-14,16-17H2,1H3,(H,24,28)
• InChIKey: IJNRVJOUUZDHJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -0.17
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 1
• Log P: 1.32

JChem

• 摩尔折射率: 116.7626 cm^3
• 极化性: 45.593956 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.288274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9480772
• LogD (pH = 7.4): -0.07551332
• Log P: 0.9380588