2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-5-(trifluoromethyl)pyridine

• ChemBase编号: 499215
• 分子式: C18H19F3N2O2
• 平均质量: 352.3508696
• 单一同位素质量: 352.13986252
• SMILES: C(c1cnc(Oc2cc(c(CN3CCCC3)cc2)OC)cc1)(F)(F)F
• Canonical SMILES: COc1cc(ccc1CN1CCCC1)Oc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O2/c1-24-16-10-15(6-4-13(16)12-23-8-2-3-9-23)25-17-7-5-14(11-22-17)18(19,20)21/h4-7,10-11H,2-3,8-9,12H2,1H3
• InChIKey: IZCKADJUASCJHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-5-(trifluoromethyl)pyridine
• IUPAC传统名: 2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-5-(trifluoromethyl)pyridine
• 别名: 2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-5-(trifluoromethyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2014345
• LogD (pH = 7.4): 2.9732893
• Log P: 3.9176896
• 摩尔折射率: 88.976 cm^3
• 极化性: 33.316204 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: 2.19
• LOG S: -2.63
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5