1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 658560
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: N1(C(=O)CCc2nccnc2)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)CCc1cnccn1
• InChI: InChI=1S/C15H23N3O2/c1-3-12-11-18(9-6-15(12,2)20)14(19)5-4-13-10-16-7-8-17-13/h7-8,10,12,20H,3-6,9,11H2,1-2H3/t12-,15+/m0/s1
• InChIKey: PVRNVTZBIMGXLF-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-(3-pyrazin-2-ylpropanoyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.7081175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3429328
• LogD (pH = 7.4): -0.3429282
• Log P: -0.3429281
• 摩尔折射率: 76.2245 cm^3
• 极化性: 29.898283 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.65
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4