(3R,4R)-4-cyclobutyl-3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol

• ChemBase编号: 818919
• 分子式: C15H20F3N3O
• 平均质量: 315.3340096
• 单一同位素质量: 315.15584694
• SMILES: c1(N2C[C@H]([C@@](CC2)(C2CCC2)O)C)nc(C(F)(F)F)ccn1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C15H20F3N3O/c1-10-9-21(8-6-14(10,22)11-3-2-4-11)13-19-7-5-12(20-13)15(16,17)18/h5,7,10-11,22H,2-4,6,8-9H2,1H3/t10-,14+/m1/s1
• InChIKey: FSBQQBZJNARQSL-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.279454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.046062
• LogD (pH = 7.4): 3.0465555
• Log P: 3.046562
• 摩尔折射率: 77.2719 cm^3
• 极化性: 28.417816 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.54
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3