2-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-{4-[1-(2-phenylethyl)piperidin-4-yl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 766999
• 分子式: C30H35N5O2S
• 平均质量: 529.6962
• 单一同位素质量: 529.25114639
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C2CCN(CC2)CCc2ccccc2)CC1)Cc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C30H35N5O2S/c1-22-21-38-27(31-22)20-35-29(36)25-8-5-9-26(28(25)30(35)37)34-18-16-33(17-19-34)24-11-14-32(15-12-24)13-10-23-6-3-2-4-7-23/h2-9,21,24H,10-20H2,1H3
• InChIKey: HHIKEOABTJPQEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-{4-[1-(2-phenylethyl)piperidin-4-yl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-{4-[1-(2-phenylethyl)piperidin-4-yl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-{4-[1-(2-phenylethyl)-4-piperidinyl]-1-piperazinyl}-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): -0.96819
• LogD (pH = 7.4): 1.3895702
• Log P: 3.5000055
• 摩尔折射率: 153.2484 cm^3
• 极化性: 57.6058 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 7
• 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: -5.01
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 7