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

• ChemBase编号: 585561
• 分子式: C18H19F3N2O2
• 平均质量: 352.3508696
• 单一同位素质量: 352.13986252
• SMILES: C(c1cnc(Oc2c(ccc(c2)CN2CCCC2)OC)cc1)(F)(F)F
• Canonical SMILES: COc1ccc(cc1Oc1ccc(cn1)C(F)(F)F)CN1CCCC1
• InChI: InChI=1S/C18H19F3N2O2/c1-24-15-6-4-13(12-23-8-2-3-9-23)10-16(15)25-17-7-5-14(11-22-17)18(19,20)21/h4-7,10-11H,2-3,8-9,12H2,1H3
• InChIKey: ITXYKTHWZZRARP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-5-(trifluoromethyl)pyridine
• IUPAC传统名: 2-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-5-(trifluoromethyl)pyridine
• 别名: 2-[2-methoxy-5-(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): 1.147622
• LogD (pH = 7.4): 2.9150913
• Log P: 3.9176896
• 摩尔折射率: 88.976 cm^3
• 极化性: 33.317383 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: 1.69
• LOG S: -2.2
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5