3,4-dimethoxy-2-[(3-methyl-3-phenylpiperidin-1-yl)methyl]pyridine

• ChemBase编号: 380156
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(c(c(ccn1)OC)OC)CN1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: COc1c(nccc1OC)CN1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C20H26N2O2/c1-20(16-8-5-4-6-9-16)11-7-13-22(15-20)14-17-19(24-3)18(23-2)10-12-21-17/h4-6,8-10,12H,7,11,13-15H2,1-3H3
• InChIKey: XSBOFKPVHSIQGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethoxy-2-[(3-methyl-3-phenylpiperidin-1-yl)methyl]pyridine
• IUPAC传统名: 3,4-dimethoxy-2-[(3-methyl-3-phenylpiperidin-1-yl)methyl]pyridine
• 别名: 3,4-dimethoxy-2-[(3-methyl-3-phenylpiperidin-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3005763
• LogD (pH = 7.4): 2.8877718
• Log P: 3.1902432
• 摩尔折射率: 95.9547 cm^3
• 极化性: 37.67753 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: 3.83
• LOG S: -3.2
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5