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

• ChemBase编号: 448374
• 分子式: C30H35N3O2
• 平均质量: 469.6178
• 单一同位素质量: 469.27292738
• SMILES: N1(c2c(c(ccc2)C)C)CCN(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCN(CC1)c1cccc(c1C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C30H35N3O2/c1-22-6-5-9-27(23(22)2)32-16-18-33(19-17-32)29(35)13-15-30(14-12-28(34)31-30)21-24-10-11-25-7-3-4-8-26(25)20-24/h3-11,20H,12-19,21H2,1-2H3,(H,31,34)
• InChIKey: LJGZBJRGZDEURV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8073344
• LogD (pH = 7.4): 4.815581
• Log P: 4.8156867
• 摩尔折射率: 141.4211 cm^3
• 极化性: 55.192387 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: 4.11
• LOG S: -5.17
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6