1-(oxolan-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 543855
• 分子式: C17H22F3NO2
• 平均质量: 329.3572896
• 单一同位素质量: 329.16026361
• SMILES: C(c1cc(C2(CCN(CC3COCC3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: OC1(CCN(CC1)CC1COCC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H22F3NO2/c18-17(19,20)15-3-1-2-14(10-15)16(22)5-7-21(8-6-16)11-13-4-9-23-12-13/h1-3,10,13,22H,4-9,11-12H2
• InChIKey: ODDWVOHAJOKYDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(oxolan-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(tetrahydro-3-furanylmethyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.931707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2636666
• LogD (pH = 7.4): 0.18048419
• Log P: 2.0530944
• 摩尔折射率: 82.782 cm^3
• 极化性: 31.169956 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -1.77
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4