2-(3-methoxyphenyl)-N-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]acetamide

• ChemBase编号: 774679
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(N(CCN1CCC(CC1)C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC(=O)N(CCN1CCC(CC1)C)C
• InChI: InChI=1S/C18H28N2O2/c1-15-7-9-20(10-8-15)12-11-19(2)18(21)14-16-5-4-6-17(13-16)22-3/h4-6,13,15H,7-12,14H2,1-3H3
• InChIKey: FAWFGOGLXFTYPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-N-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-methoxyphenyl)-N-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]acetamide
• 别名: 2-(3-methoxyphenyl)-N-methyl-N-[2-(4-methyl-1-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8026325
• LogD (pH = 7.4): 0.89060533
• Log P: 2.249762
• 摩尔折射率: 90.1541 cm^3
• 极化性: 35.109837 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -1.99
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5