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

• ChemBase编号: 465190
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: N1(C(=O)CN(c2ccccc2)C)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)CN(c1ccccc1)C
• InChI: InChI=1S/C15H22N2O3/c1-15(20)8-9-17(10-13(15)18)14(19)11-16(2)12-6-4-3-5-7-12/h3-7,13,18,20H,8-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: XDVWXRZUOJYNOE-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[methyl(phenyl)amino]ethanone
• 别名: (3S*,4R*)-4-methyl-1-(N-methyl-N-phenylglycyl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466478
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.108023696
• LogD (pH = 7.4): 0.1080237
• Log P: 0.10802408
• 摩尔折射率: 77.6464 cm^3
• 极化性: 29.771955 Å^3
• 极化表面积: 64.01 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: 3
• 质子供体: 2
• Log P: 0.85
• LOG S: -1.96
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3