N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 498843
• 分子式: C28H34N4O2S2
• 平均质量: 522.72516
• 单一同位素质量: 522.21231835
• SMILES: c1(c(CN(C(=O)c2scnc2)CCC2=CCCCC2)cc2c(n1)cc(SC)cc2)N1CCC(CC1)O
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cncs1)CCC1=CCCCC1)N1CCC(CC1)O
• InChI: InChI=1S/C28H34N4O2S2/c1-35-24-8-7-21-15-22(27(30-25(21)16-24)31-13-10-23(33)11-14-31)18-32(28(34)26-17-29-19-36-26)12-9-20-5-3-2-4-6-20/h5,7-8,15-17,19,23,33H,2-4,6,9-14,18H2,1H3
• InChIKey: JDSMBUZNZHSRRC-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}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-N-{[2-(4-hydroxy-1-piperidinyl)-7-(methylthio)-3-quinolinyl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.526744
• LogD (pH = 7.4): 4.666575
• Log P: 4.668695
• 摩尔折射率: 150.9545 cm^3
• 极化性: 57.877335 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.87
• LOG S: -7.64
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7