2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-(trifluoromethyl)pyridine

• ChemBase编号: 463530
• 分子式: C18H19F3N2O2
• 平均质量: 352.3508696
• 单一同位素质量: 352.13986252
• SMILES: c1(c(Oc2c(cc(CN3CCCC3)cc2)OC)nccc1)C(F)(F)F
• Canonical SMILES: COc1cc(ccc1Oc1ncccc1C(F)(F)F)CN1CCCC1
• InChI: InChI=1S/C18H19F3N2O2/c1-24-16-11-13(12-23-9-2-3-10-23)6-7-15(16)25-17-14(18(19,20)21)5-4-8-22-17/h4-8,11H,2-3,9-10,12H2,1H3
• InChIKey: YFIUHCHWULCWOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-(trifluoromethyl)pyridine
• IUPAC传统名: 2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-(trifluoromethyl)pyridine
• 别名: 2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-(trifluoromethyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0741072
• LogD (pH = 7.4): 2.8314283
• Log P: 3.9176896
• 摩尔折射率: 88.976 cm^3
• 极化性: 33.31784 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: 2.5
• LOG S: -2.9
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5