2-(2,3-dimethoxy-5-methylphenyl)-5-(piperidin-1-ylmethyl)pyridine

• ChemBase编号: 600398
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(c(c(cc(c1)C)OC)OC)c1ncc(CN2CCCCC2)cc1
• Canonical SMILES: COc1cc(C)cc(c1OC)c1ccc(cn1)CN1CCCCC1
• InChI: InChI=1S/C20H26N2O2/c1-15-11-17(20(24-3)19(12-15)23-2)18-8-7-16(13-21-18)14-22-9-5-4-6-10-22/h7-8,11-13H,4-6,9-10,14H2,1-3H3
• InChIKey: PUSCWFQMZWXXPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxy-5-methylphenyl)-5-(piperidin-1-ylmethyl)pyridine
• IUPAC传统名: 2-(2,3-dimethoxy-5-methylphenyl)-5-(piperidin-1-ylmethyl)pyridine
• 别名: 2-(2,3-dimethoxy-5-methylphenyl)-5-(piperidin-1-ylmethyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.63998604
• LogD (pH = 7.4): 2.2836418
• Log P: 3.7784908
• 摩尔折射率: 97.3176 cm^3
• 极化性: 39.071327 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.1
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5