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

• ChemBase编号: 349616
• 分子式: C28H35N5O3S
• 平均质量: 521.6742
• 单一同位素质量: 521.24606101
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(CC2)C2CCCCC2)CC1)Cc1nccs1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCCCC1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1nccs1
• InChI: InChI=1S/C28H35N5O3S/c34-26(32-16-14-30(15-17-32)21-5-2-1-3-6-21)20-9-12-31(13-10-20)23-8-4-7-22-25(23)28(36)33(27(22)35)19-24-29-11-18-37-24/h4,7-8,11,18,20-21H,1-3,5-6,9-10,12-17,19H2
• InChIKey: RIDKBHBAOQHIKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-{4-[(4-cyclohexyl-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): 0.25953084
• LogD (pH = 7.4): 2.0328584
• Log P: 2.8414855
• 摩尔折射率: 144.8499 cm^3
• 极化性: 54.528194 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: 3.54
• LOG S: -4.68
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5