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

• ChemBase编号: 511625
• 分子式: C18H19F3N2O
• 平均质量: 336.3514696
• 单一同位素质量: 336.1449479
• SMILES: C(c1cnc(Oc2cc(CN3CCCC3)cc(c2)C)cc1)(F)(F)F
• Canonical SMILES: Cc1cc(Oc2ccc(cn2)C(F)(F)F)cc(c1)CN1CCCC1
• InChI: InChI=1S/C18H19F3N2O/c1-13-8-14(12-23-6-2-3-7-23)10-16(9-13)24-17-5-4-15(11-22-17)18(19,20)21/h4-5,8-11H,2-3,6-7,12H2,1H3
• InChIKey: VVEYFIBRUILLKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.488255
• LogD (pH = 7.4): 3.1560843
• Log P: 4.5887823
• 摩尔折射率: 87.554 cm^3
• 极化性: 32.515465 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: 3.44
• LOG S: -3.58
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4