2-(2-methoxy-5-methylphenyl)-5-(pyrrolidin-1-ylmethyl)pyridine

• ChemBase编号: 629127
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: c1(c2ncc(CN3CCCC3)cc2)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1c1ccc(cn1)CN1CCCC1)C
• InChI: InChI=1S/C18H22N2O/c1-14-5-8-18(21-2)16(11-14)17-7-6-15(12-19-17)13-20-9-3-4-10-20/h5-8,11-12H,3-4,9-10,13H2,1-2H3
• InChIKey: NEVFWXCUIWBRJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-5-methylphenyl)-5-(pyrrolidin-1-ylmethyl)pyridine
• IUPAC传统名: 2-(2-methoxy-5-methylphenyl)-5-(pyrrolidin-1-ylmethyl)pyridine
• 别名: 2-(2-methoxy-5-methylphenyl)-5-(pyrrolidin-1-ylmethyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.27793425
• LogD (pH = 7.4): 1.8592062
• Log P: 3.4915934
• 摩尔折射率: 86.2534 cm^3
• 极化性: 34.74484 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.58
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4