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

• ChemBase编号: 531291
• 分子式: C32H31N5O3S
• 平均质量: 565.68524
• 单一同位素质量: 565.21476088
• 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/C32H31N5O3S/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/h1-12,22H,13-21H2
• InChIKey: FMCQSHSESRIONC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-benzothiazol-2-ylmethyl)-4-[4-(4-phenylpiperazine-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-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-(1,3-benzothiazol-2-ylmethyl)-4-{4-[(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): 4.4109526
• LogD (pH = 7.4): 4.41472
• Log P: 4.414768
• 摩尔折射率: 160.1965 cm^3
• 极化性: 60.900215 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: 3.69
• LOG S: -6.76
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5