2-(3,5-dimethoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]acetamide

• ChemBase编号: 391450
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(CC(CNC(=O)Cc2cc(cc(c2)OC)OC)CCC1)C
• Canonical SMILES: COc1cc(CC(=O)NCC2CCCN(C2)C)cc(c1)OC
• InChI: InChI=1S/C17H26N2O3/c1-19-6-4-5-13(12-19)11-18-17(20)9-14-7-15(21-2)10-16(8-14)22-3/h7-8,10,13H,4-6,9,11-12H2,1-3H3,(H,18,20)
• InChIKey: ROXOUOKJNUCGFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(3,5-dimethoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]acetamide
• 别名: 2-(3,5-dimethoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.594681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9260316
• LogD (pH = 7.4): -0.30383772
• Log P: 1.2413486
• 摩尔折射率: 87.1812 cm^3
• 极化性: 33.940342 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 1.08
• LOG S: -2.36
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6