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

• ChemBase编号: 763336
• 分子式: C32H37N5O3S
• 平均质量: 571.73288
• 单一同位素质量: 571.26171107
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(CC2)C2CCCCC2)CC1)Cc1nc2c(s1)cccc2
• Canonical SMILES: O=C(N1CCN(CC1)C1CCCCC1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C32H37N5O3S/c38-30(36-19-17-34(18-20-36)23-7-2-1-3-8-23)22-13-15-35(16-14-22)26-11-6-9-24-29(26)32(40)37(31(24)39)21-28-33-25-10-4-5-12-27(25)41-28/h4-6,9-12,22-23H,1-3,7-8,13-21H2
• InChIKey: RSKWLANWZRAAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-benzothiazol-2-ylmethyl)-4-[4-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(1,3-benzothiazol-2-ylmethyl)-4-[4-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-(1,3-benzothiazol-2-ylmethyl)-4-{4-[(4-cyclohexyl-1-piperazinyl)carbonyl]-1-piperidinyl}-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): 1.7411034
• LogD (pH = 7.4): 3.5142932
• Log P: 4.322919
• 摩尔折射率: 160.7122 cm^3
• 极化性: 62.0133 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: 5.13
• LOG S: -5.58
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5