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

• ChemBase编号: 673234
• 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)cccc2N1CC(C(=O)N2CCN(c3cc(OC)ccc3)CC2)CCC1)C(c1sccc1)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C(c1cccs1)C
• InChI: InChI=1S/C31H34N4O4S/c1-21(27-12-6-18-40-27)35-30(37)25-10-4-11-26(28(25)31(35)38)34-13-5-7-22(20-34)29(36)33-16-14-32(15-17-33)23-8-3-9-24(19-23)39-2/h3-4,6,8-12,18-19,21-22H,5,7,13-17,20H2,1-2H3
• InChIKey: FIEHCIXMWSFJDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[1-(thiophen-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[1-(thiophen-2-yl)ethyl]isoindole-1,3-dione
• 别名: 4-(3-{[4-(3-methoxyphenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-[1-(2-thienyl)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): 4.528695
• LogD (pH = 7.4): 4.5290637
• Log P: 4.5290685
• 摩尔折射率: 157.4167 cm^3
• 极化性: 58.6385 Å^3
• 极化表面积: 73.4 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: 4
• 质子供体: 0
• Log P: 4.81
• LOG S: -7.17
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5