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

• ChemBase编号: 464313
• 分子式: C28H29N3O3S
• 平均质量: 487.61316
• 单一同位素质量: 487.1929628
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCCCC2)CC1)Cc1sc2c(c1)cccc2
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C28H29N3O3S/c32-26(30-13-4-1-5-14-30)19-11-15-29(16-12-19)23-9-6-8-22-25(23)28(34)31(27(22)33)18-21-17-20-7-2-3-10-24(20)35-21/h2-3,6-10,17,19H,1,4-5,11-16,18H2
• InChIKey: UIJOHCKPVJVBKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzothiophen-2-ylmethyl)-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(1-benzothiophen-2-ylmethyl)-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-(1-benzothien-2-ylmethyl)-4-[4-(1-piperidinylcarbonyl)-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): 4.3218455
• LogD (pH = 7.4): 4.321965
• Log P: 4.3219666
• 摩尔折射率: 138.5164 cm^3
• 极化性: 52.872337 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.63
• LOG S: -6.75
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4