(3S,4R)-4-methyl-3-(2-methylpropyl)-1-(quinoxaline-5-carbonyl)piperidin-4-ol

• ChemBase编号: 860347
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(c1c2nccnc2ccc1)N1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cccc2c1nccn2)C
• InChI: InChI=1S/C19H25N3O2/c1-13(2)11-14-12-22(10-7-19(14,3)24)18(23)15-5-4-6-16-17(15)21-9-8-20-16/h4-6,8-9,13-14,24H,7,10-12H2,1-3H3/t14-,19+/m0/s1
• InChIKey: PEKMPDPJGWHPDH-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-(quinoxaline-5-carbonyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-(quinoxaline-5-carbonyl)piperidin-4-ol
• 别名: (3S*,4R*)-3-isobutyl-4-methyl-1-(quinoxalin-5-ylcarbonyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.707141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8511833
• LogD (pH = 7.4): 1.851187
• Log P: 1.851187
• 摩尔折射率: 92.8517 cm^3
• 极化性: 37.202023 Å^3
• 极化表面积: 66.32 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: 0.75
• LOG S: -2.23
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3