N-(furan-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-4-(trifluoromethyl)benzamide

• ChemBase编号: 778429
• 分子式: C29H28F3N3O3S
• 平均质量: 555.6111296
• 单一同位素质量: 555.18034743
• SMILES: c1(c(CN(C(=O)c2ccc(C(F)(F)F)cc2)Cc2occc2)cc2c(n1)cc(SC)cc2)N1CCC(CC1)O
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(cc1)C(F)(F)F)Cc1ccco1)N1CCC(CC1)O
• InChI: InChI=1S/C29H28F3N3O3S/c1-39-25-9-6-20-15-21(27(33-26(20)16-25)34-12-10-23(36)11-13-34)17-35(18-24-3-2-14-38-24)28(37)19-4-7-22(8-5-19)29(30,31)32/h2-9,14-16,23,36H,10-13,17-18H2,1H3
• InChIKey: IMJVJRJPLYXDQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-4-(trifluoromethyl)benzamide
• 别名: N-(2-furylmethyl)-N-{[2-(4-hydroxy-1-piperidinyl)-7-(methylthio)-3-quinolinyl]methyl}-4-(trifluoromethyl)benzamide

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): 5.322791
• LogD (pH = 7.4): 5.4625926
• Log P: 5.464712
• 摩尔折射率: 147.6662 cm^3
• 极化性: 55.58113 Å^3
• 极化表面积: 69.81 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: 4.8
• LOG S: -8.44
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6