2-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 632966
• 分子式: C28H30N4O2S
• 平均质量: 486.6284
• 单一同位素质量: 486.20894722
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2sccc2)CC1)Cc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: O=C1c2cccc(c2C(=O)N1Cc1ccc2c(c1)CCCN2C)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C28H30N4O2S/c1-29-11-3-5-21-17-20(9-10-24(21)29)18-32-27(33)23-7-2-8-25(26(23)28(32)34)31-14-12-30(13-15-31)19-22-6-4-16-35-22/h2,4,6-10,16-17H,3,5,11-15,18-19H2,1H3
• InChIKey: LSVHHRZEPOUBMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-4-[4-(2-thienylmethyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.584345
• LogD (pH = 7.4): 4.372698
• Log P: 4.826591
• 摩尔折射率: 143.1445 cm^3
• 极化性: 52.64814 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.24
• LOG S: -5.75
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5