1-[(2-ethylpyrimidin-5-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 792372
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: C(c1cc(C2(CCN(Cc3cnc(nc3)CC)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O/c1-2-17-23-11-14(12-24-17)13-25-8-6-18(26,7-9-25)15-4-3-5-16(10-15)19(20,21)22/h3-5,10-12,26H,2,6-9,13H2,1H3
• InChIKey: KQMFBRLHFVHDTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethylpyrimidin-5-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[(2-ethylpyrimidin-5-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(2-ethyl-5-pyrimidinyl)methyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.931654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8469452
• LogD (pH = 7.4): 2.5061095
• Log P: 2.8863456
• 摩尔折射率: 94.7165 cm^3
• 极化性: 35.21082 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.77
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5