2-{1-[(4-methoxy-2,3,6-trimethylphenyl)methyl]piperidin-4-yl}-N-methylacetamide

• ChemBase编号: 840186
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: c1(c(c(c(cc1C)OC)C)C)CN1CCC(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)Cc1c(C)cc(c(c1C)C)OC
• InChI: InChI=1S/C19H30N2O2/c1-13-10-18(23-5)15(3)14(2)17(13)12-21-8-6-16(7-9-21)11-19(22)20-4/h10,16H,6-9,11-12H2,1-5H3,(H,20,22)
• InChIKey: GRIMNPXPZZUCNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3,6-trimethylphenyl)methyl]piperidin-4-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[(4-methoxy-2,3,6-trimethylphenyl)methyl]piperidin-4-yl}-N-methylacetamide
• 别名: 2-[1-(4-methoxy-2,3,6-trimethylbenzyl)piperidin-4-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.846434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22884758
• LogD (pH = 7.4): 1.3611792
• Log P: 2.975681
• 摩尔折射率: 95.8634 cm^3
• 极化性: 36.71921 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.54
• LOG S: -3.69
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5