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

• ChemBase编号: 402009
• 分子式: C29H33N5O3S
• 平均质量: 531.66902
• 单一同位素质量: 531.23041094
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(CC2)CCC)CC1)Cc1nc2c(s1)cccc2
• Canonical SMILES: CCCN1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C29H33N5O3S/c1-2-12-31-15-17-33(18-16-31)27(35)20-10-13-32(14-11-20)23-8-5-6-21-26(23)29(37)34(28(21)36)19-25-30-22-7-3-4-9-24(22)38-25/h3-9,20H,2,10-19H2,1H3
• InChIKey: LDIXRQOOPYNETH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-benzothiazol-2-ylmethyl)-4-[4-(4-propylpiperazine-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-propylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-(1,3-benzothiazol-2-ylmethyl)-4-{4-[(4-propyl-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): 1.408797
• LogD (pH = 7.4): 3.0474043
• Log P: 3.4029787
• 摩尔折射率: 148.9706 cm^3
• 极化性: 57.219128 Å^3
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.38
• LOG S: -4.88
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 4