1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 436325
• 分子式: C17H19F3N2O2
• 平均质量: 340.3401696
• 单一同位素质量: 340.13986252
• SMILES: n1c(coc1C)CN1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: Cc1occ(n1)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O2/c1-12-21-15(11-24-12)10-22-7-5-16(23,6-8-22)13-3-2-4-14(9-13)17(18,19)20/h2-4,9,11,23H,5-8,10H2,1H3
• InChIKey: QADOYJNRUGIDDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.931651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4405556
• LogD (pH = 7.4): 1.7724665
• Log P: 1.9052205
• 摩尔折射率: 83.4288 cm^3
• 极化性: 31.230822 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.32
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4