(3S,4R)-1-(3-fluoro-4-methylbenzoyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 848397
• 分子式: C14H18FNO3
• 平均质量: 267.2960232
• 单一同位素质量: 267.12707166
• SMILES: N1(C(=O)c2cc(c(cc2)C)F)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C14H18FNO3/c1-9-3-4-10(7-11(9)15)13(18)16-6-5-14(2,19)12(17)8-16/h3-4,7,12,17,19H,5-6,8H2,1-2H3/t12-,14+/m0/s1
• InChIKey: GIIZQGLBAVHARC-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3-fluoro-4-methylbenzoyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-(3-fluoro-4-methylbenzoyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-(3-fluoro-4-methylbenzoyl)-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.835703
• LogD (pH = 7.4): 0.8357028
• Log P: 0.83570313
• 摩尔折射率: 69.647 cm^3
• 极化性: 26.220324 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.53
• LOG S: -1.6
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 1