N-{2-[4-(dimethylamino)phenyl]ethyl}-2-[methyl(piperidin-4-yl)amino]acetamide

• ChemBase编号: 455827
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: N(CC(=O)NCCc1ccc(N(C)C)cc1)(C1CCNCC1)C
• Canonical SMILES: CN(C1CCNCC1)CC(=O)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C18H30N4O/c1-21(2)16-6-4-15(5-7-16)8-13-20-18(23)14-22(3)17-9-11-19-12-10-17/h4-7,17,19H,8-14H2,1-3H3,(H,20,23)
• InChIKey: VBDWRTOYZUPCQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(dimethylamino)phenyl]ethyl}-2-[methyl(piperidin-4-yl)amino]acetamide
• IUPAC传统名: N-{2-[4-(dimethylamino)phenyl]ethyl}-2-[methyl(piperidin-4-yl)amino]acetamide
• 别名: N~1~-{2-[4-(dimethylamino)phenyl]ethyl}-N~2~-methyl-N~2~-piperidin-4-ylglycinamide

理论计算性质

JChem

• Acid pKa: 16.01575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5720985
• LogD (pH = 7.4): -1.9036623
• Log P: 0.8498226
• 摩尔折射率: 96.7442 cm^3
• 极化性: 37.10599 Å^3
• 极化表面积: 47.61 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: 3
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.85
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 7