1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-methyl-2-[5-methyl-2-(propan-2-yl)phenoxy]propan-1-one

• ChemBase编号: 719357
• 分子式: C19H29NO4
• 平均质量: 335.43786
• 单一同位素质量: 335.20965841
• SMILES: N1(C(=O)C(Oc2c(ccc(c2)C)C(C)C)(C)C)C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)C(Oc1cc(C)ccc1C(C)C)(C)C
• InChI: InChI=1S/C19H29NO4/c1-12(2)14-7-6-13(3)10-17(14)24-19(4,5)18(23)20-9-8-15(21)16(22)11-20/h6-7,10,12,15-16,21-22H,8-9,11H2,1-5H3/t15-,16-/m0/s1
• InChIKey: HVQUHCOORLSLSD-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-methyl-2-[5-methyl-2-(propan-2-yl)phenoxy]propan-1-one
• IUPAC传统名: 1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-(2-isopropyl-5-methylphenoxy)-2-methylpropan-1-one
• 别名: (3S*,4S*)-1-[2-(2-isopropyl-5-methylphenoxy)-2-methylpropanoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.646276
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.321693
• LogD (pH = 7.4): 2.3216927
• Log P: 2.321693
• 摩尔折射率: 93.482 cm^3
• 极化性: 36.514874 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.64
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4