N-(2,3-dimethylphenyl)-2-[(2-methoxyethyl)(1-methylpiperidin-4-yl)amino]acetamide

• ChemBase编号: 385920
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)CN(C1CCN(CC1)C)CCOC
• Canonical SMILES: COCCN(C1CCN(CC1)C)CC(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C19H31N3O2/c1-15-6-5-7-18(16(15)2)20-19(23)14-22(12-13-24-4)17-8-10-21(3)11-9-17/h5-7,17H,8-14H2,1-4H3,(H,20,23)
• InChIKey: BBLNJZMLSKWMFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylphenyl)-2-[(2-methoxyethyl)(1-methylpiperidin-4-yl)amino]acetamide
• IUPAC传统名: N-(2,3-dimethylphenyl)-2-[(2-methoxyethyl)(1-methylpiperidin-4-yl)amino]acetamide
• 别名: N-(2,3-dimethylphenyl)-2-[(2-methoxyethyl)(1-methylpiperidin-4-yl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 13.646903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6978672
• LogD (pH = 7.4): 0.36115247
• Log P: 2.109128
• 摩尔折射率: 100.927 cm^3
• 极化性: 38.330387 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.99
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7