1-{[4-(2,3-dimethoxy-5-methylphenyl)phenyl]methyl}piperidine

• ChemBase编号: 637959
• 分子式: C21H27NO2
• 平均质量: 325.44458
• 单一同位素质量: 325.20417911
• SMILES: c1(c(c(cc(c1)C)OC)OC)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: COc1cc(C)cc(c1OC)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C21H27NO2/c1-16-13-19(21(24-3)20(14-16)23-2)18-9-7-17(8-10-18)15-22-11-5-4-6-12-22/h7-10,13-14H,4-6,11-12,15H2,1-3H3
• InChIKey: YVSCDKNUPIXPNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(2,3-dimethoxy-5-methylphenyl)phenyl]methyl}piperidine
• IUPAC传统名: 1-{[4-(2,3-dimethoxy-5-methylphenyl)phenyl]methyl}piperidine
• 别名: 1-[(2',3'-dimethoxy-5'-methylbiphenyl-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2406716
• LogD (pH = 7.4): 2.5699322
• Log P: 4.610313
• 摩尔折射率: 99.8465 cm^3
• 极化性: 40.001232 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 4.31
• LOG S: -4.25
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5