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

• ChemBase编号: 372070
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: c1(c(c(c(cc1C)OC)C)C)CN1CC(NC(=O)C)CCC1
• Canonical SMILES: COc1cc(C)c(c(c1C)C)CN1CCCC(C1)NC(=O)C
• InChI: InChI=1S/C18H28N2O2/c1-12-9-18(22-5)14(3)13(2)17(12)11-20-8-6-7-16(10-20)19-15(4)21/h9,16H,6-8,10-11H2,1-5H3,(H,19,21)
• InChIKey: DALWMFXKRLFSCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.791044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.051918387
• LogD (pH = 7.4): 1.7065811
• Log P: 2.7846627
• 摩尔折射率: 90.7923 cm^3
• 极化性: 34.87591 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.44
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4