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

• ChemBase编号: 354240
• 分子式: C23H30FN3O3
• 平均质量: 415.5010032
• 单一同位素质量: 415.22712006
• SMILES: c1(c(CN(C(=O)CC)CC2OCCC2)cc2c(n1)cc(cc2)F)N1CCC(CC1)O
• Canonical SMILES: CCC(=O)N(Cc1cc2ccc(cc2nc1N1CCC(CC1)O)F)CC1CCCO1
• InChI: InChI=1S/C23H30FN3O3/c1-2-22(29)27(15-20-4-3-11-30-20)14-17-12-16-5-6-18(24)13-21(16)25-23(17)26-9-7-19(28)8-10-26/h5-6,12-13,19-20,28H,2-4,7-11,14-15H2,1H3
• InChIKey: RBFPRHQRAHZUTD-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}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[7-fluoro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.476799
• LogD (pH = 7.4): 2.5800843
• Log P: 2.5815794
• 摩尔折射率: 114.3576 cm^3
• 极化性: 44.572823 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.67
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5