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

• ChemBase编号: 539832
• 分子式: C15H20ClNO4
• 平均质量: 313.7766
• 单一同位素质量: 313.10808581
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)C)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: Clc1ccc(c(c1)C)OCC(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C15H20ClNO4/c1-10-7-11(16)3-4-12(10)21-9-14(19)17-6-5-15(2,20)13(18)8-17/h3-4,7,13,18,20H,5-6,8-9H2,1-2H3/t13-,15+/m0/s1
• InChIKey: GCAUTARLTDUNQL-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone
• 别名: (3S*,4R*)-1-[(4-chloro-2-methylphenoxy)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): 0.95977503
• LogD (pH = 7.4): 0.9597747
• Log P: 0.95977503
• 摩尔折射率: 79.527 cm^3
• 极化性: 31.151363 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: 1.53
• LOG S: -2.79
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3