(3R,4R)-4-ethyl-1-{3-[(3-fluorophenyl)methoxy]benzoyl}piperidine-3,4-diol

• ChemBase编号: 864865
• 分子式: C21H24FNO4
• 平均质量: 373.4179632
• 单一同位素质量: 373.16893647
• SMILES: N1(C(=O)c2cc(OCc3cc(F)ccc3)ccc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cccc(c1)OCc1cccc(c1)F
• InChI: InChI=1S/C21H24FNO4/c1-2-21(26)9-10-23(13-19(21)24)20(25)16-6-4-8-18(12-16)27-14-15-5-3-7-17(22)11-15/h3-8,11-12,19,24,26H,2,9-10,13-14H2,1H3/t19-,21-/m1/s1
• InChIKey: WQWSYHKCTDJIGZ-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-{3-[(3-fluorophenyl)methoxy]benzoyl}piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-{3-[(3-fluorophenyl)methoxy]benzoyl}piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-{3-[(3-fluorobenzyl)oxy]benzoyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4116058
• LogD (pH = 7.4): 2.4116056
• Log P: 2.411606
• 摩尔折射率: 100.2056 cm^3
• 极化性: 38.356907 Å^3
• 极化表面积: 70.0 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: 2.62
• LOG S: -4.16
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5