4-(4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}piperidin-1-yl)-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 412651
• 分子式: C32H35N5O3S
• 平均质量: 569.717
• 单一同位素质量: 569.24606101
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(CC2)C/C=C/c2ccccc2)CC1)C(c1nccs1)C
• Canonical SMILES: O=C(N1CCN(CC1)C/C=C/c1ccccc1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C
• InChI: InChI=1S/C32H35N5O3S/c1-23(29-33-14-22-41-29)37-31(39)26-10-5-11-27(28(26)32(37)40)35-16-12-25(13-17-35)30(38)36-20-18-34(19-21-36)15-6-9-24-7-3-2-4-8-24/h2-11,14,22-23,25H,12-13,15-21H2,1H3/b9-6+
• InChIKey: UPSFRZIDPCREAM-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}piperidin-1-yl)-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-(4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}piperidin-1-yl)-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-1-piperidinyl]-2-[1-(1,3-thiazol-2-yl)ethyl]-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): 2.9027643
• LogD (pH = 7.4): 3.893601
• Log P: 3.945368
• 摩尔折射率: 163.2608 cm^3
• 极化性: 60.970898 Å^3
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.28
• LOG S: -5.3
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 7