N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-methoxyacetamide

• ChemBase编号: 454229
• 分子式: C27H37N3O3S
• 平均质量: 483.66598
• 单一同位素质量: 483.25556306
• SMILES: c1(c(CN(C(=O)COC)CCC2=CCCCC2)cc2c(n1)cc(SC)cc2)N1CCC(CC1)O
• Canonical SMILES: COCC(=O)N(Cc1cc2ccc(cc2nc1N1CCC(CC1)O)SC)CCC1=CCCCC1
• InChI: InChI=1S/C27H37N3O3S/c1-33-19-26(32)30(13-10-20-6-4-3-5-7-20)18-22-16-21-8-9-24(34-2)17-25(21)28-27(22)29-14-11-23(31)12-15-29/h6,8-9,16-17,23,31H,3-5,7,10-15,18-19H2,1-2H3
• InChIKey: QWKOIYGKIHJTNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-methoxyacetamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-methoxyacetamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-N-{[2-(4-hydroxy-1-piperidinyl)-7-(methylthio)-3-quinolinyl]methyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 15.177705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7072008
• LogD (pH = 7.4): 3.8470464
• Log P: 3.8491669
• 摩尔折射率: 141.7449 cm^3
• 极化性: 55.090767 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.45
• LOG S: -5.91
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7