N-{[(3S,4S)-1-[(6-fluoroquinolin-2-yl)methyl]-3-hydroxypiperidin-4-yl]methyl}cyclopropanecarboxamide

• ChemBase编号: 678694
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: n1c2c(cc(cc2)F)ccc1CN1C[C@H]([C@H](CNC(=O)C2CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)C1CC1)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C20H24FN3O2/c21-16-4-6-18-14(9-16)3-5-17(23-18)11-24-8-7-15(19(25)12-24)10-22-20(26)13-1-2-13/h3-6,9,13,15,19,25H,1-2,7-8,10-12H2,(H,22,26)/t15-,19+/m0/s1
• InChIKey: RORVVKSWXDNDNI-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-1-[(6-fluoroquinolin-2-yl)methyl]-3-hydroxypiperidin-4-yl]methyl}cyclopropanecarboxamide
• IUPAC传统名: N-{[(3S,4S)-1-[(6-fluoroquinolin-2-yl)methyl]-3-hydroxypiperidin-4-yl]methyl}cyclopropanecarboxamide
• 别名: N-({(3S*,4S*)-1-[(6-fluoroquinolin-2-yl)methyl]-3-hydroxypiperidin-4-yl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.50509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34967104
• LogD (pH = 7.4): 1.2385626
• Log P: 1.5335456
• 摩尔折射率: 96.5217 cm^3
• 极化性: 38.74178 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.2
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5