(4S)-1-(5,6-dimethylpyrazin-2-yl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 454697
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: N1(c2nc(c(nc2)C)C)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)c1cnc(c(n1)C)C
• InChI: InChI=1S/C15H25N3O2/c1-11-12(2)17-13(8-16-11)18-7-6-15(19,10-20-5)14(3,4)9-18/h8,19H,6-7,9-10H2,1-5H3/t15-/m1/s1
• InChIKey: CAYAYVLPGLFUIY-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(5,6-dimethylpyrazin-2-yl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(5,6-dimethylpyrazin-2-yl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S)-1-(5,6-dimethyl-2-pyrazinyl)-4-(methoxymethyl)-3,3-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.546893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6691504
• LogD (pH = 7.4): 0.6696638
• Log P: 0.66967064
• 摩尔折射率: 79.086 cm^3
• 极化性: 30.368746 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.75
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3