2-(2,5-dimethoxyphenyl)-N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 740011
• 分子式: C30H36FN3O5
• 平均质量: 537.6223432
• 单一同位素质量: 537.26389949
• SMILES: c1(c(CN(C(=O)Cc2c(ccc(c2)OC)OC)CC2OCCC2)cc2c(n1)cc(cc2)F)N1CCC(CC1)O
• Canonical SMILES: COc1ccc(cc1CC(=O)N(Cc1cc2ccc(cc2nc1N1CCC(CC1)O)F)CC1CCCO1)OC
• InChI: InChI=1S/C30H36FN3O5/c1-37-25-7-8-28(38-2)21(15-25)16-29(36)34(19-26-4-3-13-39-26)18-22-14-20-5-6-23(31)17-27(20)32-30(22)33-11-9-24(35)10-12-33/h5-8,14-15,17,24,26,35H,3-4,9-13,16,18-19H2,1-2H3
• InChIKey: JDEXJWBMEJZUCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-(2,5-dimethoxyphenyl)-N-{[7-fluoro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)acetamide

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): 3.295261
• LogD (pH = 7.4): 3.3985457
• Log P: 3.4000409
• 摩尔折射率: 147.379 cm^3
• 极化性: 57.362125 Å^3
• 极化表面积: 84.36 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: 6
• 质子供体: 1
• Log P: 3.76
• LOG S: -6.3
• 极化表面积: 84.36 Å^2
• 可自由旋转的化学键: 7