[1-(oxolane-3-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase编号: 755648
• 分子式: C19H24F3NO3
• 平均质量: 371.3939696
• 单一同位素质量: 371.17082829
• SMILES: C(=O)(N1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO)C1COCC1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)C1COCC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3NO3/c20-19(21,22)16-3-1-2-14(10-16)11-18(13-24)5-7-23(8-6-18)17(25)15-4-9-26-12-15/h1-3,10,15,24H,4-9,11-13H2
• InChIKey: QTMHMDSMFDERJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(oxolane-3-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [1-(oxolane-3-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-(tetrahydro-3-furanylcarbonyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1622906
• LogD (pH = 7.4): 2.1622908
• Log P: 2.1622908
• 摩尔折射率: 91.8651 cm^3
• 极化性: 34.531235 Å^3
• 极化表面积: 49.77 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: 1.77
• LOG S: -3.06
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4