(3R,4S)-3,4-dimethyl-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 636962
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(ncc(CN2C[C@H]([C@](CC2)(O)C)C)cn1)c1ncccc1
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C17H22N4O/c1-13-11-21(8-6-17(13,2)22)12-14-9-19-16(20-10-14)15-5-3-4-7-18-15/h3-5,7,9-10,13,22H,6,8,11-12H2,1-2H3/t13-,17+/m1/s1
• InChIKey: YUDBZJXSZQUCFP-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.718038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3184907
• LogD (pH = 7.4): 0.47204018
• Log P: 1.4612032
• 摩尔折射率: 96.9261 cm^3
• 极化性: 34.07932 Å^3
• 极化表面积: 62.14 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: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.19
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3