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

• ChemBase编号: 863024
• 分子式: C14H18ClNO4
• 平均质量: 299.75002
• 单一同位素质量: 299.09243574
• SMILES: N1(C(=O)COc2ccc(Cl)cc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: Clc1ccc(cc1)OCC(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C14H18ClNO4/c1-14(19)6-7-16(8-12(14)17)13(18)9-20-11-4-2-10(15)3-5-11/h2-5,12,17,19H,6-9H2,1H3/t12-,14+/m0/s1
• InChIKey: RPRKQGVROSQMBW-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.466095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4463536
• LogD (pH = 7.4): 0.44635326
• Log P: 0.44635364
• 摩尔折射率: 74.4858 cm^3
• 极化性: 29.395367 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3