2-[3-methyl-4-({4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}methyl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 593711
• 分子式: C19H24F3N3O2
• 平均质量: 383.4079696
• 单一同位素质量: 383.18206168
• SMILES: c1(c(nn(c1)CCO)C)CN1CCC(Oc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCC(CC1)Oc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H24F3N3O2/c1-14-15(13-25(23-14)9-10-26)12-24-7-5-17(6-8-24)27-18-4-2-3-16(11-18)19(20,21)22/h2-4,11,13,17,26H,5-10,12H2,1H3
• InChIKey: KNXTTZRKBVOKNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-4-({4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}methyl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-methyl-4-({4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}methyl)pyrazol-1-yl]ethanol
• 别名: 2-[3-methyl-4-({4-[3-(trifluoromethyl)phenoxy]-1-piperidinyl}methyl)-1H-pyrazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.059477538
• LogD (pH = 7.4): 1.69117
• Log P: 2.3138304
• 摩尔折射率: 108.3458 cm^3
• 极化性: 36.304726 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.36
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7