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

• ChemBase编号: 851011
• 分子式: C31H34N4O4S
• 平均质量: 558.69106
• 单一同位素质量: 558.23007659
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3c(OCC)cccc3)CC2)CC1)Cc1cscc1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cscc1
• InChI: InChI=1S/C31H34N4O4S/c1-2-39-27-9-4-3-7-25(27)33-15-17-34(18-16-33)29(36)23-10-13-32(14-11-23)26-8-5-6-24-28(26)31(38)35(30(24)37)20-22-12-19-40-21-22/h3-9,12,19,21,23H,2,10-11,13-18,20H2,1H3
• InChIKey: VHBFDZWGBOKIEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-(4-{[4-(2-ethoxyphenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-(3-thienylmethyl)-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): 4.180614
• LogD (pH = 7.4): 4.18095
• Log P: 4.1809545
• 摩尔折射率: 158.1164 cm^3
• 极化性: 58.636814 Å^3
• 极化表面积: 73.4 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: 4
• 质子供体: 0
• Log P: 3.95
• LOG S: -6.68
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5