(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-fluoro-2-methylbenzoyl)piperidin-3-ol

• ChemBase编号: 356076
• 分子式: C20H20FNO4
• 平均质量: 357.3755032
• 单一同位素质量: 357.13763635
• SMILES: N1(C(=O)c2c(ccc(c2)F)C)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1cc(F)ccc1C
• InChI: InChI=1S/C20H20FNO4/c1-12-2-4-14(21)9-16(12)20(24)22-7-6-15(17(23)10-22)13-3-5-18-19(8-13)26-11-25-18/h2-5,8-9,15,17,23H,6-7,10-11H2,1H3/t15-,17+/m0/s1
• InChIKey: PYDIHKHSPIMPCR-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-fluoro-2-methylbenzoyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-fluoro-2-methylbenzoyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(5-fluoro-2-methylbenzoyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.467731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.824834
• LogD (pH = 7.4): 2.8248343
• Log P: 2.8248343
• 摩尔折射率: 94.0244 cm^3
• 极化性: 35.789646 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.01
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2