2-(1-benzothiophen-2-ylmethyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 712070
• 分子式: C27H27N3O3S2
• 平均质量: 505.65158
• 单一同位素质量: 505.14938374
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCSCC2)CCC1)Cc1sc2c(c1)cccc2
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cc2c(s1)cccc2)N1CCSCC1
• InChI: InChI=1S/C27H27N3O3S2/c31-25(28-11-13-34-14-12-28)19-6-4-10-29(16-19)22-8-3-7-21-24(22)27(33)30(26(21)32)17-20-15-18-5-1-2-9-23(18)35-20/h1-3,5,7-9,15,19H,4,6,10-14,16-17H2
• InChIKey: JLLDSKDKYAMZDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzothiophen-2-ylmethyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(1-benzothiophen-2-ylmethyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-(1-benzothien-2-ylmethyl)-4-[3-(4-thiomorpholinylcarbonyl)-1-piperidinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9886281
• LogD (pH = 7.4): 3.9886663
• Log P: 3.9886668
• 摩尔折射率: 141.5805 cm^3
• 极化性: 54.09572 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.66
• LOG S: -6.36
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4