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

• ChemBase编号: 719092
• 分子式: C30H36N4O3
• 平均质量: 500.63184
• 单一同位素质量: 500.27874103
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)c1c2c(ccc1)cccc2
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1cccc2c1cccc2)CC1CCC(=O)N1
• InChI: InChI=1S/C30H36N4O3/c1-32(22-25-12-13-29(35)31-25)21-23-6-4-9-26(20-23)37-19-18-33-14-16-34(17-15-33)30(36)28-11-5-8-24-7-2-3-10-27(24)28/h2-11,20,25H,12-19,21-22H2,1H3,(H,31,35)
• InChIKey: UZQCESIULMPTLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({methyl[(3-{2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 5-({methyl[(3-{2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amino}methyl)pyrrolidin-2-one
• 别名: 5-{[methyl(3-{2-[4-(1-naphthoyl)-1-piperazinyl]ethoxy}benzyl)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): -0.91940886
• LogD (pH = 7.4): 1.9825042
• Log P: 3.0019138
• 摩尔折射率: 146.4841 cm^3
• 极化性: 57.699863 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -2.62
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9