(3R,4R)-3-methyl-1-(3-methylpyrazin-2-yl)-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 697094
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(c2nccnc2C)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)c1nccnc1C
• InChI: InChI=1S/C16H25N3O2/c1-12-11-19(15-13(2)17-6-7-18-15)8-5-16(12,20)14-3-9-21-10-4-14/h6-7,12,14,20H,3-5,8-11H2,1-2H3/t12-,16+/m1/s1
• InChIKey: OQNXKFPUCQJBFS-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-1-(3-methylpyrazin-2-yl)-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-1-(3-methylpyrazin-2-yl)-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-(3-methyl-2-pyrazinyl)-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.51452655
• LogD (pH = 7.4): 0.5147088
• Log P: 0.5147112
• 摩尔折射率: 82.4016 cm^3
• 极化性: 31.559416 Å^3
• 极化表面积: 58.48 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: 1
• Log P: 1.35
• LOG S: -2.48
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2