1-(1H-indol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 546853
• 分子式: C21H21F3N2O
• 平均质量: 374.3994496
• 单一同位素质量: 374.16059796
• SMILES: C(c1cc(C2(CCN(Cc3cc4c([nH]cc4)cc3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)C1(O)CCN(CC1)Cc1ccc2c(c1)cc[nH]2)(F)F
• InChI: InChI=1S/C21H21F3N2O/c22-21(23,24)18-3-1-2-17(13-18)20(27)7-10-26(11-8-20)14-15-4-5-19-16(12-15)6-9-25-19/h1-6,9,12-13,25,27H,7-8,10-11,14H2
• InChIKey: SQZXYOBAARFCAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(1H-indol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(1H-indol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.930213
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.810661
• LogD (pH = 7.4): 2.5064788
• Log P: 3.8575544
• 摩尔折射率: 99.8874 cm^3
• 极化性: 38.485687 Å^3
• 极化表面积: 39.26 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: 2
• 质子供体: 2
• Log P: 2.73
• LOG S: -3.25
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 4