(3S,4S)-4-methyl-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidine-3,4-diol

• ChemBase编号: 571726
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: c1(nc(n2c1cccc2)C)CN1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C15H21N3O2/c1-11-16-12(13-5-3-4-7-18(11)13)9-17-8-6-15(2,20)14(19)10-17/h3-5,7,14,19-20H,6,8-10H2,1-2H3/t14-,15-/m0/s1
• InChIKey: SBCKCEOGXXMYKU-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.290046
• LogD (pH = 7.4): -1.0913296
• Log P: -0.5343194
• 摩尔折射率: 78.2575 cm^3
• 极化性: 30.643099 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.05
• LOG S: -0.24
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 2