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

• ChemBase编号: 817507
• 分子式: C29H39N3O2S
• 平均质量: 493.70386
• 单一同位素质量: 493.2762985
• SMILES: c1(c(CN(C(=O)C2CCC2)CCC2=CCCCC2)cc2c(n1)cc(SC)cc2)N1CCC(CC1)O
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCC1)CCC1=CCCCC1)N1CCC(CC1)O
• InChI: InChI=1S/C29H39N3O2S/c1-35-26-11-10-23-18-24(28(30-27(23)19-26)31-16-13-25(33)14-17-31)20-32(29(34)22-8-5-9-22)15-12-21-6-3-2-4-7-21/h6,10-11,18-19,22,25,33H,2-5,7-9,12-17,20H2,1H3
• InChIKey: QSHYVWSZMITLFP-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}cyclobutanecarboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}cyclobutanecarboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-N-{[2-(4-hydroxy-1-piperidinyl)-7-(methylthio)-3-quinolinyl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1056848
• LogD (pH = 7.4): 5.245533
• Log P: 5.2476535
• 摩尔折射率: 147.2917 cm^3
• 极化性: 57.370155 Å^3
• 极化表面积: 56.67 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: 3
• 质子供体: 1
• Log P: 5.24
• LOG S: -7.52
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7