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

• ChemBase编号: 526570
• 分子式: C33H40N4O3S
• 平均质量: 572.7607
• 单一同位素质量: 572.28211216
• SMILES: c1(c(CN(C(=O)c2ccc(NC(=O)C)cc2)CCC2=CCCCC2)cc2c(n1)cc(SC)cc2)N1CCC(CC1)O
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(cc1)NC(=O)C)CCC1=CCCCC1)N1CCC(CC1)O
• InChI: InChI=1S/C33H40N4O3S/c1-23(38)34-28-11-8-25(9-12-28)33(40)37(17-14-24-6-4-3-5-7-24)22-27-20-26-10-13-30(41-2)21-31(26)35-32(27)36-18-15-29(39)16-19-36/h6,8-13,20-21,29,39H,3-5,7,14-19,22H2,1-2H3,(H,34,38)
• InChIKey: HDEKVUYLJJEMIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.739403
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.9732256
• LogD (pH = 7.4): 5.113053
• Log P: 5.1151733
• 摩尔折射率: 170.825 cm^3
• 极化性: 64.97386 Å^3
• 极化表面积: 85.77 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: 5.64
• LOG S: -7.87
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 8