2-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-6-methyl-4-(trifluoromethyl)pyridine

• ChemBase编号: 533178
• 分子式: C19H21F3N2O2
• 平均质量: 366.3774496
• 单一同位素质量: 366.15551258
• SMILES: C(c1cc(nc(c1)C)Oc1c(ccc(c1)CN1CCCC1)OC)(F)(F)F
• Canonical SMILES: COc1ccc(cc1Oc1nc(C)cc(c1)C(F)(F)F)CN1CCCC1
• InChI: InChI=1S/C19H21F3N2O2/c1-13-9-15(19(20,21)22)11-18(23-13)26-17-10-14(5-6-16(17)25-2)12-24-7-3-4-8-24/h5-6,9-11H,3-4,7-8,12H2,1-2H3
• InChIKey: FEEGPKBAGUQKNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-6-methyl-4-(trifluoromethyl)pyridine
• IUPAC传统名: 2-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-6-methyl-4-(trifluoromethyl)pyridine
• 别名: 2-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-6-methyl-4-(trifluoromethyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2815534
• LogD (pH = 7.4): 3.049518
• Log P: 4.04906
• 摩尔折射率: 93.5675 cm^3
• 极化性: 35.068584 Å^3
• 极化表面积: 34.59 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: 0
• Log P: 1.52
• LOG S: -2.16
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5