1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 601403
• 分子式: C20H24F3N3O
• 平均质量: 379.4192696
• 单一同位素质量: 379.18714706
• SMILES: C(c1cc(C2(CCN(Cc3nc(ncc3)C(C)C)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: CC(c1nccc(n1)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H24F3N3O/c1-14(2)18-24-9-6-17(25-18)13-26-10-7-19(27,8-11-26)15-4-3-5-16(12-15)20(21,22)23/h3-6,9,12,14,27H,7-8,10-11,13H2,1-2H3
• InChIKey: MMTUKFORRROJJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[(2-isopropylpyrimidin-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(2-isopropyl-4-pyrimidinyl)methyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.931651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1739712
• LogD (pH = 7.4): 3.4643989
• Log P: 3.5821176
• 摩尔折射率: 98.7688 cm^3
• 极化性: 37.03702 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: 1.42
• LOG S: -2.17
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5