2-{[1-(4-methoxyphenyl)piperidin-4-yl](methyl)amino}-N,N-dimethylpropanamide

• ChemBase编号: 781607
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: C(=O)(C(N(C1CCN(c2ccc(cc2)OC)CC1)C)C)N(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCC(CC1)N(C(C(=O)N(C)C)C)C
• InChI: InChI=1S/C18H29N3O2/c1-14(18(22)19(2)3)20(4)15-10-12-21(13-11-15)16-6-8-17(23-5)9-7-16/h6-9,14-15H,10-13H2,1-5H3
• InChIKey: OMLXJDKUADOWAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(4-methoxyphenyl)piperidin-4-yl](methyl)amino}-N,N-dimethylpropanamide
• IUPAC传统名: 2-{[1-(4-methoxyphenyl)piperidin-4-yl](methyl)amino}-N,N-dimethylpropanamide
• 别名: 2-[[1-(4-methoxyphenyl)piperidin-4-yl](methyl)amino]-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.237591
• LogD (pH = 7.4): 0.54991007
• Log P: 1.6375816
• 摩尔折射率: 94.595 cm^3
• 极化性: 36.24764 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 2.28
• LOG S: -3.48
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5