(3R,4R)-1-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 783196
• 分子式: C19H26FNO3
• 平均质量: 335.4130432
• 单一同位素质量: 335.18967192
• SMILES: C1(C(=O)N2C[C@H]([C@@](CC2)(CCOC)O)C)(CC1)c1c(F)cccc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C19H26FNO3/c1-14-13-21(11-9-19(14,23)10-12-24-2)17(22)18(7-8-18)15-5-3-4-6-16(15)20/h3-6,14,23H,7-13H2,1-2H3/t14-,19-/m1/s1
• InChIKey: SUMDPEPJAPTGPW-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.403966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7635162
• LogD (pH = 7.4): 1.7635163
• Log P: 1.7635163
• 摩尔折射率: 90.4101 cm^3
• 极化性: 35.00898 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.13
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5