5-{3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl}-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 368327
• 分子式: C30H35N3O2
• 平均质量: 469.6178
• 单一同位素质量: 469.27292738
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(cc2)cccc3)CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCN(CC1)c1ccc(cc1C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C30H35N3O2/c1-22-7-10-27(23(2)19-22)32-15-17-33(18-16-32)29(35)12-14-30(13-11-28(34)31-30)21-24-8-9-25-5-3-4-6-26(25)20-24/h3-10,19-20H,11-18,21H2,1-2H3,(H,31,34)
• InChIKey: HLMZAMWXFGAWBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl}-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 5-{3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl}-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one
• 别名: 5-{3-[4-(2,4-dimethylphenyl)-1-piperazinyl]-3-oxopropyl}-5-(2-naphthylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.471402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8005953
• LogD (pH = 7.4): 4.8154936
• Log P: 4.8156867
• 摩尔折射率: 141.4211 cm^3
• 极化性: 55.191643 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.71
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6