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

• ChemBase编号: 782288
• 分子式: C31H33N5O3S
• 平均质量: 555.69042
• 单一同位素质量: 555.23041094
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(CC2)C/C=C/c2ccccc2)CC1)Cc1nccs1
• Canonical SMILES: O=C(N1CCN(CC1)C/C=C/c1ccccc1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1nccs1
• InChI: InChI=1S/C31H33N5O3S/c37-29(35-19-17-33(18-20-35)14-5-8-23-6-2-1-3-7-23)24-11-15-34(16-12-24)26-10-4-9-25-28(26)31(39)36(30(25)38)22-27-32-13-21-40-27/h1-10,13,21,24H,11-12,14-20,22H2/b8-5+
• InChIKey: XZFLPYVRDSLZDV-VMPITWQZSA-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-(1,3-thiazol-2-ylmethyl)-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-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-({4-[(2E)-3-phenyl-2-propen-1-yl]-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): 2.333973
• LogD (pH = 7.4): 3.3248363
• Log P: 3.3766038
• 摩尔折射率: 158.7669 cm^3
• 极化性: 59.131866 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: 3.97
• LOG S: -5.04
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 7