2-(4-methoxy-2-methylphenyl)-5-(pyrrolidin-1-ylmethyl)pyridine

• ChemBase编号: 466622
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: n1c(c2c(cc(cc2)OC)C)ccc(CN2CCCC2)c1
• Canonical SMILES: COc1ccc(c(c1)C)c1ccc(cn1)CN1CCCC1
• InChI: InChI=1S/C18H22N2O/c1-14-11-16(21-2)6-7-17(14)18-8-5-15(12-19-18)13-20-9-3-4-10-20/h5-8,11-12H,3-4,9-10,13H2,1-2H3
• InChIKey: AMGBAVVRVCEEAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-2-methylphenyl)-5-(pyrrolidin-1-ylmethyl)pyridine
• IUPAC传统名: 2-(4-methoxy-2-methylphenyl)-5-(pyrrolidin-1-ylmethyl)pyridine
• 别名: 2-(4-methoxy-2-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): 0.2604054
• LogD (pH = 7.4): 1.8238004
• Log P: 3.4915934
• 摩尔折射率: 86.2534 cm^3
• 极化性: 34.738968 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: 2.88
• LOG S: -2.71
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4