1-[(6-methylpyridin-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 640851
• 分子式: C19H21F3N2O
• 平均质量: 350.3780496
• 单一同位素质量: 350.16059796
• SMILES: C(c1cc(C2(CCN(Cc3nc(ccc3)C)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N2O/c1-14-4-2-7-17(23-14)13-24-10-8-18(25,9-11-24)15-5-3-6-16(12-15)19(20,21)22/h2-7,12,25H,8-11,13H2,1H3
• InChIKey: MSSUHMQLEGNQHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methylpyridin-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[(6-methylpyridin-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(6-methyl-2-pyridinyl)methyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.931651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.87103933
• LogD (pH = 7.4): 2.4588857
• Log P: 2.753962
• 摩尔折射率: 90.7133 cm^3
• 极化性: 34.2274 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -0.97
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4