4-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,2,3,6-tetrahydropyridine

• ChemBase编号: 387466
• 分子式: C16H21NO2
• 平均质量: 259.34344
• 单一同位素质量: 259.15722892
• SMILES: c1(cc2c(cc1C)OCCO2)CN1CC=C(CC1)C
• Canonical SMILES: CC1=CCN(CC1)Cc1cc2OCCOc2cc1C
• InChI: InChI=1S/C16H21NO2/c1-12-3-5-17(6-4-12)11-14-10-16-15(9-13(14)2)18-7-8-19-16/h3,9-10H,4-8,11H2,1-2H3
• InChIKey: PYVWRBXSNXYAFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,6-dihydro-2H-pyridine
• 别名: 4-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.16880278
• LogD (pH = 7.4): 1.9427567
• Log P: 2.8289096
• 摩尔折射率: 77.9859 cm^3
• 极化性: 29.848507 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -2.88
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 2