2-[({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amino]propan-1-ol

• ChemBase编号: 429058
• 分子式: C16H17F3N2O2
• 平均质量: 326.3135896
• 单一同位素质量: 326.12421245
• SMILES: C(c1cc(Oc2c(CNC(CO)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: OCC(NCc1cccnc1Oc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H17F3N2O2/c1-11(10-22)21-9-12-4-3-7-20-15(12)23-14-6-2-5-13(8-14)16(17,18)19/h2-8,11,21-22H,9-10H2,1H3
• InChIKey: HTGMEWVOFUQEHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amino]propan-1-ol
• IUPAC传统名: 2-[({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amino]propan-1-ol
• 别名: 2-[({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amino]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.128801
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.24055359
• LogD (pH = 7.4): 1.9272273
• Log P: 3.0129883
• 摩尔折射率: 80.3882 cm^3
• 极化性: 30.325468 Å^3
• 极化表面积: 54.38 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: 2
• Log P: 1.63
• LOG S: -1.96
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 6