3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-6-(trifluoromethyl)pyridin-2-ol

• ChemBase编号: 445718
• 分子式: C15H20F3N3O3
• 平均质量: 347.3328096
• 单一同位素质量: 347.14567618
• SMILES: c1(C(=O)N2CC(CN(C)C)(O)CCC2)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1ccc(nc1O)C(F)(F)F)C
• InChI: InChI=1S/C15H20F3N3O3/c1-20(2)8-14(24)6-3-7-21(9-14)13(23)10-4-5-11(15(16,17)18)19-12(10)22/h4-5,24H,3,6-9H2,1-2H3,(H,19,22)
• InChIKey: AVUCAADQDQKSDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-6-(trifluoromethyl)pyridin-2-ol
• IUPAC传统名: 3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-6-(trifluoromethyl)pyridin-2-ol
• 别名: 3-({3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}carbonyl)-6-(trifluoromethyl)-2-pyridinol

理论计算性质

Provided by Chembridge

• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.1

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.730494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2164757
• LogD (pH = 7.4): 0.38242844
• Log P: 1.5991374
• 摩尔折射率: 82.0812 cm^3
• 极化性: 30.302654 Å^3
• 极化表面积: 76.9 Å^2