N-[5-(dimethylamino)-2-methylphenyl]-4-(2-ethoxyethyl)piperazine-1-carboxamide

• ChemBase编号: 314355
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: C(=O)(N1CCN(CC1)CCOCC)Nc1cc(N(C)C)ccc1C
• Canonical SMILES: CCOCCN1CCN(CC1)C(=O)Nc1cc(ccc1C)N(C)C
• InChI: InChI=1S/C18H30N4O2/c1-5-24-13-12-21-8-10-22(11-9-21)18(23)19-17-14-16(20(3)4)7-6-15(17)2/h6-7,14H,5,8-13H2,1-4H3,(H,19,23)
• InChIKey: OJJMBDMWIDDEIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(dimethylamino)-2-methylphenyl]-4-(2-ethoxyethyl)piperazine-1-carboxamide
• IUPAC传统名: N-[5-(dimethylamino)-2-methylphenyl]-4-(2-ethoxyethyl)piperazine-1-carboxamide
• 别名: N-[5-(dimethylamino)-2-methylphenyl]-4-(2-ethoxyethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.430267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6167072
• LogD (pH = 7.4): 1.9800558
• Log P: 2.1031802
• 摩尔折射率: 100.7031 cm^3
• 极化性: 37.310093 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 1.98
• LOG S: -3.33
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6