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

• ChemBase编号: 745496
• 分子式: C18H18F4N2O
• 平均质量: 354.3419328
• 单一同位素质量: 354.13552609
• SMILES: C(c1cc(C2(CCN(Cc3ncccc3F)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: Fc1cccnc1CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F4N2O/c19-15-5-2-8-23-16(15)12-24-9-6-17(25,7-10-24)13-3-1-4-14(11-13)18(20,21)22/h1-5,8,11,25H,6-7,9-10,12H2
• InChIKey: ZZRSQTFQJPIDNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluoropyridin-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[(3-fluoropyridin-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(3-fluoro-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): 1.7449096
• LogD (pH = 7.4): 2.7161894
• Log P: 2.7652938
• 摩尔折射率: 86.3382 cm^3
• 极化性: 32.250164 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: 1.36
• LOG S: -1.94
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4