3-[(3R,4S)-4-(dimethylamino)-1-[(8-fluoroquinolin-2-yl)methyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 725983
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: n1c2c(F)cccc2ccc1CN1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C20H26FN3O2/c1-23(2)18-10-11-24(12-15(18)7-9-19(25)26)13-16-8-6-14-4-3-5-17(21)20(14)22-16/h3-6,8,15,18H,7,9-13H2,1-2H3,(H,25,26)/t15-,18+/m1/s1
• InChIKey: CQQNSYATKTZJKZ-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[(8-fluoroquinolin-2-yl)methyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[(8-fluoroquinolin-2-yl)methyl]piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(8-fluoroquinolin-2-yl)methyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.11024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0560935
• LogD (pH = 7.4): -0.38019252
• Log P: -0.3661
• 摩尔折射率: 98.9511 cm^3
• 极化性: 39.683876 Å^3
• 极化表面积: 56.67 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: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -5.47
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6