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

• ChemBase编号: 423286
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: CN(CC(=O)N1CC[C@]([C@@H](C1)C)(C)O)Cc1cccnc1
• InChI: InChI=1S/C16H25N3O2/c1-13-10-19(8-6-16(13,2)21)15(20)12-18(3)11-14-5-4-7-17-9-14/h4-5,7,9,13,21H,6,8,10-12H2,1-3H3/t13-,16+/m1/s1
• InChIKey: OACDZOZFLFRVKK-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: (3R*,4S*)-3,4-dimethyl-1-[N-methyl-N-(3-pyridinylmethyl)glycyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.716385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3641826
• LogD (pH = 7.4): -0.19168341
• Log P: -0.1066772
• 摩尔折射率: 82.9229 cm^3
• 极化性: 32.308315 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -0.73
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4