4-[4-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 546629
• 分子式: C29H37N5O3S
• 平均质量: 535.70078
• 单一同位素质量: 535.26171107
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(CC2)C2CCCCC2)CC1)C(c1nccs1)C
• Canonical SMILES: O=C(N1CCN(CC1)C1CCCCC1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C
• InChI: InChI=1S/C29H37N5O3S/c1-20(26-30-12-19-38-26)34-28(36)23-8-5-9-24(25(23)29(34)37)32-13-10-21(11-14-32)27(35)33-17-15-31(16-18-33)22-6-3-2-4-7-22/h5,8-9,12,19-22H,2-4,6-7,10-11,13-18H2,1H3
• InChIKey: STSRYGAWBOOBSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-cyclohexylpiperazine-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-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
• 别名: 4-{4-[(4-cyclohexyl-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): 0.82832223
• LogD (pH = 7.4): 2.6016228
• Log P: 3.4102497
• 摩尔折射率: 149.3438 cm^3
• 极化性: 56.36421 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: 5
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.94
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5