4-(2-{[4-(2-methoxyphenyl)piperidin-1-yl]methyl}-2-methylpropyl)morpholine

• ChemBase编号: 861888
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(CC(CN2CCOCC2)(C)C)CCC(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C1CCN(CC1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C21H34N2O2/c1-21(2,17-23-12-14-25-15-13-23)16-22-10-8-18(9-11-22)19-6-4-5-7-20(19)24-3/h4-7,18H,8-17H2,1-3H3
• InChIKey: GCGYDNNJIFJJST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[4-(2-methoxyphenyl)piperidin-1-yl]methyl}-2-methylpropyl)morpholine
• IUPAC传统名: 4-(2-{[4-(2-methoxyphenyl)piperidin-1-yl]methyl}-2-methylpropyl)morpholine
• 别名: 4-{3-[4-(2-methoxyphenyl)piperidin-1-yl]-2,2-dimethylpropyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.91029334
• LogD (pH = 7.4): 1.0019456
• Log P: 3.1354663
• 摩尔折射率: 103.9552 cm^3
• 极化性: 40.853313 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.28
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6