2-(1,3-benzothiazol-2-ylmethyl)-4-{4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 430451
• 分子式: C34H35N5O3S
• 平均质量: 593.7384
• 单一同位素质量: 593.24606101
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3c(ccc(c3)C)C)CC2)CC1)Cc1nc2c(s1)cccc2
• Canonical SMILES: Cc1ccc(c(c1)N1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C34H35N5O3S/c1-22-10-11-23(2)28(20-22)37-16-18-38(19-17-37)32(40)24-12-14-36(15-13-24)27-8-5-6-25-31(27)34(42)39(33(25)41)21-30-35-26-7-3-4-9-29(26)43-30/h3-11,20,24H,12-19,21H2,1-2H3
• InChIKey: PAVDQKOQINIUSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-benzothiazol-2-ylmethyl)-4-{4-[4-(2,5-dimethylphenyl)piperazine-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-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-(1,3-benzothiazol-2-ylmethyl)-4-(4-{[4-(2,5-dimethylphenyl)-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): 5.433467
• LogD (pH = 7.4): 5.441508
• Log P: 5.4416113
• 摩尔折射率: 170.2789 cm^3
• 极化性: 64.4275 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: 4.69
• LOG S: -8.45
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5