4-(4-chlorophenyl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]butan-1-one

• ChemBase编号: 331476
• 分子式: C17H24ClNO3
• 平均质量: 325.83036
• 单一同位素质量: 325.14447131
• SMILES: N1(C(=O)CCCc2ccc(Cl)cc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H24ClNO3/c1-2-17(22)10-11-19(12-15(17)20)16(21)5-3-4-13-6-8-14(18)9-7-13/h6-9,15,20,22H,2-5,10-12H2,1H3/t15-,17-/m1/s1
• InChIKey: HHCKHCSFAHVWCP-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]butan-1-one
• 别名: (3R*,4R*)-1-[4-(4-chlorophenyl)butanoyl]-4-ethylpiperidine-3,4-diol

理论计算性质

Provided by Chembridge

• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.96

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.381912
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1754494
• LogD (pH = 7.4): 2.1754491
• Log P: 2.1754496
• 摩尔折射率: 86.9716 cm^3
• 极化性: 34.184566 Å^3
• 极化表面积: 60.77 Å^2