(3R,4R)-4-ethyl-1-[1-(2-fluorophenyl)cyclopropanecarbonyl]piperidine-3,4-diol

• ChemBase编号: 783223
• 分子式: C17H22FNO3
• 平均质量: 307.3598832
• 单一同位素质量: 307.15837179
• SMILES: C1(C(=O)N2C[C@H]([C@@](CC2)(O)CC)O)(CC1)c1c(F)cccc1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C17H22FNO3/c1-2-17(22)9-10-19(11-14(17)20)15(21)16(7-8-16)12-5-3-4-6-13(12)18/h3-6,14,20,22H,2,7-11H2,1H3/t14-,17-/m1/s1
• InChIKey: SLJANPDYNMZDEA-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.381885
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4602442
• LogD (pH = 7.4): 1.4602437
• Log P: 1.4602442
• 摩尔折射率: 80.4545 cm^3
• 极化性: 31.272367 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.81
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3