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

• ChemBase编号: 672040
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: CN(CC(=O)N1CC[C@@]([C@H](C1)O)(C)O)Cc1ccncc1
• InChI: InChI=1S/C15H23N3O3/c1-15(21)5-8-18(10-13(15)19)14(20)11-17(2)9-12-3-6-16-7-4-12/h3-4,6-7,13,19,21H,5,8-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: UEVYABWHEVFOKE-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(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: (3S*,4R*)-4-methyl-1-[N-methyl-N-(pyridin-4-ylmethyl)glycyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466482
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6477413
• LogD (pH = 7.4): -1.3852459
• Log P: -1.2762954
• 摩尔折射率: 79.6036 cm^3
• 极化性: 31.103992 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.38
• LOG S: -1.02
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4