[3-(cyclopropylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]methanol

• ChemBase编号: 434391
• 分子式: C15H20F3N3O
• 平均质量: 315.3340096
• 单一同位素质量: 315.15584694
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccc(n1)C(F)(F)F)CC1CC1
• InChI: InChI=1S/C15H20F3N3O/c16-15(17,18)12-4-6-19-13(20-12)21-7-1-5-14(9-21,10-22)8-11-2-3-11/h4,6,11,22H,1-3,5,7-10H2
• InChIKey: XVAXNAUPTSBLTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]methanol
• 别名: {3-(cyclopropylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.069966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1247654
• LogD (pH = 7.4): 3.125257
• Log P: 3.1252632
• 摩尔折射率: 77.4334 cm^3
• 极化性: 28.417812 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: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.29
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5