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

• ChemBase编号: 644915
• 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(Cc3ccccc3)CC2)CC1)Cc1nccs1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1nccs1
• InChI: InChI=1S/C29H31N5O3S/c35-27(33-16-14-31(15-17-33)19-21-5-2-1-3-6-21)22-9-12-32(13-10-22)24-8-4-7-23-26(24)29(37)34(28(23)36)20-25-30-11-18-38-25/h1-8,11,18,22H,9-10,12-17,19-20H2
• InChIKey: SEOHJAODMVVYSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-benzylpiperazine-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-benzylpiperazine-1-carbonyl)piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-{4-[(4-benzyl-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): 1.2447011
• LogD (pH = 7.4): 2.6174622
• Log P: 2.766688
• 摩尔折射率: 148.4483 cm^3
• 极化性: 55.624977 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: 3.44
• LOG S: -4.0
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 6