1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-(4-ethoxy-3-methylphenyl)butan-1-one

• ChemBase编号: 817252
• 分子式: C19H29NO4
• 平均质量: 335.43786
• 单一同位素质量: 335.20965841
• SMILES: N1(C(=O)CCCc2cc(c(cc2)OCC)C)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C19H29NO4/c1-4-24-16-9-8-15(12-14(16)2)6-5-7-18(22)20-11-10-19(3,23)17(21)13-20/h8-9,12,17,21,23H,4-7,10-11,13H2,1-3H3/t17-,19+/m0/s1
• InChIKey: RWFIAXRDVCEUFN-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-(4-ethoxy-3-methylphenyl)butan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-(4-ethoxy-3-methylphenyl)butan-1-one
• 别名: (3S*,4R*)-1-[4-(4-ethoxy-3-methylphenyl)butanoyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.46653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7614404
• LogD (pH = 7.4): 1.7614403
• Log P: 1.7614406
• 摩尔折射率: 93.8958 cm^3
• 极化性: 36.590965 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.84
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6