N-[4-(ethylcarbamoyl)phenyl]-4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxamide

• ChemBase编号: 822124
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: C(=O)(N1CCN(CC1)CCOCCO)Nc1ccc(C(=O)NCC)cc1
• Canonical SMILES: OCCOCCN1CCN(CC1)C(=O)Nc1ccc(cc1)C(=O)NCC
• InChI: InChI=1S/C18H28N4O4/c1-2-19-17(24)15-3-5-16(6-4-15)20-18(25)22-9-7-21(8-10-22)11-13-26-14-12-23/h3-6,23H,2,7-14H2,1H3,(H,19,24)(H,20,25)
• InChIKey: RVVHYXJKLFXWLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(ethylcarbamoyl)phenyl]-4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-[4-(ethylcarbamoyl)phenyl]-4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxamide
• 别名: N-{4-[(ethylamino)carbonyl]phenyl}-4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.819902
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3418105
• LogD (pH = 7.4): -0.21013969
• Log P: -0.13407084
• 摩尔折射率: 101.5007 cm^3
• 极化性: 37.89959 Å^3
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.57
• LOG S: -2.68
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 8