1-(furan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 822175
• 分子式: C17H18F3NO2
• 平均质量: 325.3255296
• 单一同位素质量: 325.12896348
• SMILES: C(c1cc(C2(CCN(Cc3occc3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: OC1(CCN(CC1)Cc1ccco1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3NO2/c18-17(19,20)14-4-1-3-13(11-14)16(22)6-8-21(9-7-16)12-15-5-2-10-23-15/h1-5,10-11,22H,6-9,12H2
• InChIKey: NNEWYWWKFWNWRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(furan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(2-furylmethyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.931652
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.28799927
• LogD (pH = 7.4): 2.0581682
• Log P: 2.819039
• 摩尔折射率: 81.1918 cm^3
• 极化性: 30.303087 Å^3
• 极化表面积: 36.61 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: 1.97
• LOG S: -2.25
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 4