1-(3,4-dihydro-2H-1-benzopyran-3-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 683344
• 分子式: C21H22F3NO2
• 平均质量: 377.4000896
• 单一同位素质量: 377.16026361
• SMILES: C(c1cc(C2(CCN(C3Cc4c(OC3)cccc4)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: OC1(CCN(CC1)C1COc2c(C1)cccc2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H22F3NO2/c22-21(23,24)17-6-3-5-16(13-17)20(26)8-10-25(11-9-20)18-12-15-4-1-2-7-19(15)27-14-18/h1-7,13,18,26H,8-12,14H2
• InChIKey: FWQFINWMRXHLLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.931655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0761225
• LogD (pH = 7.4): 2.848739
• Log P: 3.7780247
• 摩尔折射率: 97.7203 cm^3
• 极化性: 36.920105 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.43
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2