2-(4-methoxy-3,5-dimethylphenyl)-5-(pyrrolidin-1-ylmethyl)pyridine

• ChemBase编号: 459620
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: c1(cc(c(c(c1)C)OC)C)c1ncc(CN2CCCC2)cc1
• Canonical SMILES: COc1c(C)cc(cc1C)c1ccc(cn1)CN1CCCC1
• InChI: InChI=1S/C19H24N2O/c1-14-10-17(11-15(2)19(14)22-3)18-7-6-16(12-20-18)13-21-8-4-5-9-21/h6-7,10-12H,4-5,8-9,13H2,1-3H3
• InChIKey: YZEFHUBJBYYRBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-3,5-dimethylphenyl)-5-(pyrrolidin-1-ylmethyl)pyridine
• IUPAC传统名: 2-(4-methoxy-3,5-dimethylphenyl)-5-(pyrrolidin-1-ylmethyl)pyridine
• 别名: 2-(4-methoxy-3,5-dimethylphenyl)-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): 0.7741786
• LogD (pH = 7.4): 2.3382022
• Log P: 4.005015
• 摩尔折射率: 91.2946 cm^3
• 极化性: 36.506424 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: 3.34
• LOG S: -3.21
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4