[1-(3-methylthiophene-2-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase编号: 685358
• 分子式: C20H22F3NO2S
• 平均质量: 397.4543896
• 单一同位素质量: 397.13233461
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1sccc1C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H22F3NO2S/c1-14-5-10-27-17(14)18(26)24-8-6-19(13-25,7-9-24)12-15-3-2-4-16(11-15)20(21,22)23/h2-5,10-11,25H,6-9,12-13H2,1H3
• InChIKey: GCDYLQMUOVUWPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-methylthiophene-2-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [1-(3-methylthiophene-2-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-[(3-methyl-2-thienyl)carbonyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.0949135
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3104234
• LogD (pH = 7.4): 4.3104234
• Log P: 4.3104234
• 摩尔折射率: 100.471 cm^3
• 极化性: 36.98935 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.43
• LOG S: -5.59
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4