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

• ChemBase编号: 340857
• 分子式: C14H18F3N3O
• 平均质量: 301.3074296
• 单一同位素质量: 301.14019687
• SMILES: c1(N2C[C@H]([C@](C3CC3)(CC2)O)C)nc(C(F)(F)F)ccn1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CC1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C14H18F3N3O/c1-9-8-20(7-5-13(9,21)10-2-3-10)12-18-6-4-11(19-12)14(15,16)17/h4,6,9-10,21H,2-3,5,7-8H2,1H3/t9-,13+/m1/s1
• InChIKey: JNVPINYVPHXMOQ-RNCFNFMXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.279423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6014934
• LogD (pH = 7.4): 2.601987
• Log P: 2.6019933
• 摩尔折射率: 72.6709 cm^3
• 极化性: 26.60822 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: 3.0
• LOG S: -3.96
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3