{1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol

• ChemBase编号: 861845
• 分子式: C22H28F3N3O
• 平均质量: 407.4724296
• 单一同位素质量: 407.21844719
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1nc(C)nc(c1)C(C)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H28F3N3O/c1-15(2)19-12-20(27-16(3)26-19)28-9-7-21(14-29,8-10-28)13-17-5-4-6-18(11-17)22(23,24)25/h4-6,11-12,15,29H,7-10,13-14H2,1-3H3
• InChIKey: CUSDHPSAYJDCNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: [1-(6-isopropyl-2-methylpyrimidin-4-yl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-(6-isopropyl-2-methylpyrimidin-4-yl)-4-[3-(trifluoromethyl)benzyl]piperidin-4-yl}methanol

理论计算性质

JChem

• 极化性: 40.181583 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• Acid pKa: 15.094916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.242285
• LogD (pH = 7.4): 5.3540244
• Log P: 5.4293604
• 摩尔折射率: 109.4918 cm^3

Provided by Chembridge

• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 4.22
• LOG S: -5.77