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

• ChemBase编号: 334631
• 分子式: C29H31N5O3S
• 平均质量: 529.65314
• 单一同位素质量: 529.21476088
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(CC2)c2ccccc2)CCC1)Cc1nc(cs1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1scc(n1)C
• InChI: InChI=1S/C29H31N5O3S/c1-20-19-38-25(30-20)18-34-28(36)23-10-5-11-24(26(23)29(34)37)33-12-6-7-21(17-33)27(35)32-15-13-31(14-16-32)22-8-3-2-4-9-22/h2-5,8-11,19,21H,6-7,12-18H2,1H3
• InChIKey: KHKWKYMRGVNRQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-{3-[(4-phenyl-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): 3.2167854
• LogD (pH = 7.4): 3.2205646
• Log P: 3.220613
• 摩尔折射率: 148.7717 cm^3
• 极化性: 55.16724 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: 3.68
• LOG S: -6.12
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5