4-{4-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 495033
• 分子式: C30H33N5O3S
• 平均质量: 543.67972
• 单一同位素质量: 543.23041094
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3ccc(cc3)C)CC2)CC1)C(c1nccs1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C
• InChI: InChI=1S/C30H33N5O3S/c1-20-6-8-23(9-7-20)32-15-17-34(18-16-32)28(36)22-10-13-33(14-11-22)25-5-3-4-24-26(25)30(38)35(29(24)37)21(2)27-31-12-19-39-27/h3-9,12,19,21-22H,10-11,13-18H2,1-2H3
• InChIKey: BGDXTVJQUROQFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
• 别名: 4-(4-{[4-(4-methylphenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-[1-(1,3-thiazol-2-yl)ethyl]-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): 4.0055704
• LogD (pH = 7.4): 4.015394
• Log P: 4.015521
• 摩尔折射率: 153.8693 cm^3
• 极化性: 57.009792 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: 2.9
• LOG S: -6.26
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5