2-(3-chloro-2,4-difluorophenyl)-1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 841175
• 分子式: C14H16ClF2NO3
• 平均质量: 319.7315464
• 单一同位素质量: 319.0786775
• SMILES: N1(C(=O)Cc2c(c(c(cc2)F)Cl)F)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)Cc1ccc(c(c1F)Cl)F
• InChI: InChI=1S/C14H16ClF2NO3/c1-14(21)4-5-18(7-10(14)19)11(20)6-8-2-3-9(16)12(15)13(8)17/h2-3,10,19,21H,4-7H2,1H3/t10-,14+/m0/s1
• InChIKey: WHCOLYMFXTXDRF-IINYFYTJSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-2,4-difluorophenyl)-1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-2,4-difluorophenyl)-1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone
• 别名: (3S*,4R*)-1-[(3-chloro-2,4-difluorophenyl)acetyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466518
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0491937
• LogD (pH = 7.4): 1.0491934
• Log P: 1.0491937
• 摩尔折射率: 73.6784 cm^3
• 极化性: 28.281324 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.98
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2