2-methyl-6-[2-(piperidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)pyridine

• ChemBase编号: 672968
• 分子式: C19H21F3N2O
• 平均质量: 350.3780496
• 单一同位素质量: 350.16059796
• SMILES: C(c1cc(nc(c1)C)Oc1c(CN2CCCCC2)cccc1)(F)(F)F
• Canonical SMILES: Cc1nc(cc(c1)C(F)(F)F)Oc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C19H21F3N2O/c1-14-11-16(19(20,21)22)12-18(23-14)25-17-8-4-3-7-15(17)13-24-9-5-2-6-10-24/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3
• InChIKey: PKCWKURAILSYEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-(piperidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)pyridine
• IUPAC传统名: 2-methyl-6-[2-(piperidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)pyridine
• 别名: 2-methyl-6-[2-(piperidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9087535
• LogD (pH = 7.4): 3.6789663
• Log P: 4.6512995
• 摩尔折射率: 91.7053 cm^3
• 极化性: 34.342907 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.63
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4