4-{3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 329468
• 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)cccc2N1CC(C(=O)N2CCN(c3c(ccc(c3)C)C)CC2)CCC1)Cc1nccs1
• Canonical SMILES: Cc1ccc(c(c1)N1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1nccs1)C
• InChI: InChI=1S/C30H33N5O3S/c1-20-8-9-21(2)25(17-20)32-12-14-33(15-13-32)28(36)22-5-4-11-34(18-22)24-7-3-6-23-27(24)30(38)35(29(23)37)19-26-31-10-16-39-26/h3,6-10,16-17,22H,4-5,11-15,18-19H2,1-2H3
• InChIKey: QQRNAYWDUGSLPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-(3-{[4-(2,5-dimethylphenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-(1,3-thiazol-2-ylmethyl)-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): 4.107884
• LogD (pH = 7.4): 4.115981
• Log P: 4.1160855
• 摩尔折射率: 154.2626 cm^3
• 极化性: 56.934666 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: 4.18
• LOG S: -7.56
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5