1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(6-hydroxy-6-methylheptan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 509163
• 分子式: C31H37N3O4S
• 平均质量: 547.70818
• 单一同位素质量: 547.25047768
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NC(CCCC(O)(C)C)C)CCC1)Cc1sc2c(c1)cccc2
• Canonical SMILES: CC(NC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cc2c(s1)cccc2)CCCC(O)(C)C
• InChI: InChI=1S/C31H37N3O4S/c1-20(9-7-15-31(2,3)38)32-28(35)22-11-8-16-33(18-22)25-13-6-12-24-27(25)30(37)34(29(24)36)19-23-17-21-10-4-5-14-26(21)39-23/h4-6,10,12-14,17,20,22,38H,7-9,11,15-16,18-19H2,1-3H3,(H,32,35)
• InChIKey: VQNKKKZURKHFDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(6-hydroxy-6-methylheptan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(6-hydroxy-6-methylheptan-2-yl)piperidine-3-carboxamide
• 别名: 1-[2-(1-benzothien-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(5-hydroxy-1,5-dimethylhexyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.293034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.849309
• LogD (pH = 7.4): 4.849347
• Log P: 4.8493476
• 摩尔折射率: 155.2028 cm^3
• 极化性: 59.746235 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.6
• LOG S: -8.22
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 9