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

• ChemBase编号: 760390
• 分子式: C13H21N3O
• 平均质量: 235.32534
• 单一同位素质量: 235.16846231
• SMILES: N1(c2nccnc2C)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)c1nccnc1C
• InChI: InChI=1S/C13H21N3O/c1-4-11-9-16(8-5-13(11,3)17)12-10(2)14-6-7-15-12/h6-7,11,17H,4-5,8-9H2,1-3H3/t11-,13+/m0/s1
• InChIKey: NEVLEAQNGQVGKQ-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-4-methyl-1-(3-methylpyrazin-2-yl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-4-methyl-1-(3-methylpyrazin-2-yl)piperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-(3-methylpyrazin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.7082405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89411634
• LogD (pH = 7.4): 0.8942987
• Log P: 0.894301
• 摩尔折射率: 68.4577 cm^3
• 极化性: 26.06272 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.61
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2