N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-3,4-dimethoxy-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 348073
• 分子式: C29H34FN3O5
• 平均质量: 523.5957632
• 单一同位素质量: 523.24824942
• SMILES: c1(c(CN(C(=O)c2cc(c(cc2)OC)OC)CC2OCCC2)cc2c(n1)cc(cc2)F)N1CCC(CC1)O
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N(Cc1cc2ccc(cc2nc1N1CCC(CC1)O)F)CC1CCCO1
• InChI: InChI=1S/C29H34FN3O5/c1-36-26-8-6-20(15-27(26)37-2)29(35)33(18-24-4-3-13-38-24)17-21-14-19-5-7-22(30)16-25(19)31-28(21)32-11-9-23(34)10-12-32/h5-8,14-16,23-24,34H,3-4,9-13,17-18H2,1-2H3
• InChIKey: GAVWSPPSPYHGIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-3,4-dimethoxy-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-3,4-dimethoxy-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-{[7-fluoro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-3,4-dimethoxy-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.3151114
• LogD (pH = 7.4): 3.4183805
• Log P: 3.4198754
• 摩尔折射率: 143.3276 cm^3
• 极化性: 55.31346 Å^3
• 极化表面积: 84.36 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: 6
• 质子供体: 1
• Log P: 3.72
• LOG S: -6.41
• 极化表面积: 84.36 Å^2
• 可自由旋转的化学键: 6