(1-methyl-1H-imidazol-2-yl)({1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl})methanol

• ChemBase编号: 409299
• 分子式: C17H22F3N5O
• 平均质量: 369.3846896
• 单一同位素质量: 369.17764501
• SMILES: c1(n(ccn1)C)C(C1CCN(c2nc(ccn2)CCC(F)(F)F)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C17H22F3N5O/c1-24-11-8-21-15(24)14(26)12-4-9-25(10-5-12)16-22-7-3-13(23-16)2-6-17(18,19)20/h3,7-8,11-12,14,26H,2,4-6,9-10H2,1H3
• InChIKey: BMADOVRLNMJQLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)({1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl})methanol
• IUPAC传统名: (1-methylimidazol-2-yl)({1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl})methanol
• 别名: (1-methyl-1H-imidazol-2-yl){1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.328665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8235189
• LogD (pH = 7.4): 2.1885035
• Log P: 2.1966639
• 摩尔折射率: 91.7783 cm^3
• 极化性: 33.575115 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.5
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5