3-[({2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}amino)methyl]piperidin-3-ol

• ChemBase编号: 561629
• 分子式: C13H21F3N4O
• 平均质量: 306.3272496
• 单一同位素质量: 306.16674597
• SMILES: c1(nn(c(c1)C)CCNCC1(O)CNCCC1)C(F)(F)F
• Canonical SMILES: Cc1cc(nn1CCNCC1(O)CCCNC1)C(F)(F)F
• InChI: InChI=1S/C13H21F3N4O/c1-10-7-11(13(14,15)16)19-20(10)6-5-18-9-12(21)3-2-4-17-8-12/h7,17-18,21H,2-6,8-9H2,1H3
• InChIKey: RYMKJWZPSQUDTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}amino)methyl]piperidin-3-ol
• IUPAC传统名: 3-[({2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl}amino)methyl]piperidin-3-ol
• 别名: 3-[({2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}amino)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.059588
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.6138253
• LogD (pH = 7.4): -2.2121136
• Log P: 0.8347904
• 摩尔折射率: 84.5547 cm^3
• 极化性: 27.658787 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.65
• LOG S: -0.98
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6