(3S,4R)-3-benzyl-1-(3,6-dimethylpyrazin-2-yl)-4-methylpiperidin-4-ol

• ChemBase编号: 564846
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1(c2nc(cnc2C)C)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: Cc1cnc(c(n1)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)C
• InChI: InChI=1S/C19H25N3O/c1-14-12-20-15(2)18(21-14)22-10-9-19(3,23)17(13-22)11-16-7-5-4-6-8-16/h4-8,12,17,23H,9-11,13H2,1-3H3/t17-,19+/m0/s1
• InChIKey: IWUIKYPNHCSWAA-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-1-(3,6-dimethylpyrazin-2-yl)-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-1-(3,6-dimethylpyrazin-2-yl)-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-1-(3,6-dimethyl-2-pyrazinyl)-4-methyl-4-piperidinol

理论计算性质

Provided by Chembridge

• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.43

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.696606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1588864
• LogD (pH = 7.4): 2.1594677
• Log P: 2.159475
• 摩尔折射率: 93.1442 cm^3
• 极化性: 35.507706 Å^3
• 极化表面积: 49.25 Å^2