4-{4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(quinolin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 598937
• 分子式: C36H37N5O3
• 平均质量: 587.71068
• 单一同位素质量: 587.28964007
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3c(cc(cc3)C)C)CC2)CC1)Cc1cc2c(nc1)cccc2
• Canonical SMILES: Cc1ccc(c(c1)C)N1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C36H37N5O3/c1-24-10-11-31(25(2)20-24)39-16-18-40(19-17-39)34(42)27-12-14-38(15-13-27)32-9-5-7-29-33(32)36(44)41(35(29)43)23-26-21-28-6-3-4-8-30(28)37-22-26/h3-11,20-22,27H,12-19,23H2,1-2H3
• InChIKey: RCVQHCRGQNOEPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(quinolin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(quinolin-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-(4-{[4-(2,4-dimethylphenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-(3-quinolinylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.35152
• LogD (pH = 7.4): 5.385432
• Log P: 5.3858733
• 摩尔折射率: 173.8025 cm^3
• 极化性: 65.747086 Å^3
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.64
• LOG S: -8.6
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5