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

• ChemBase编号: 580923
• 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)cccc2N1CCC(C(=O)N2CCN(c3c(C)cccc3)CC2)CC1)Cc1nccs1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1nccs1
• InChI: InChI=1S/C29H31N5O3S/c1-20-5-2-3-7-23(20)32-14-16-33(17-15-32)27(35)21-9-12-31(13-10-21)24-8-4-6-22-26(24)29(37)34(28(22)36)19-25-30-11-18-38-25/h2-8,11,18,21H,9-10,12-17,19H2,1H3
• InChIKey: WIVRIURGEJYFHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-(4-{[4-(2-methylphenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-(1,3-thiazol-2-ylmethyl)-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): 3.4407146
• LogD (pH = 7.4): 3.44668
• Log P: 3.4467566
• 摩尔折射率: 149.3754 cm^3
• 极化性: 55.174088 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: 2.59
• LOG S: -6.05
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5