N-[3-(aminomethyl)phenyl]-4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxamide

• ChemBase编号: 746349
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: C(=O)(N1CCN(CC1)CCOCCO)Nc1cc(CN)ccc1
• Canonical SMILES: OCCOCCN1CCN(CC1)C(=O)Nc1cccc(c1)CN
• InChI: InChI=1S/C16H26N4O3/c17-13-14-2-1-3-15(12-14)18-16(22)20-6-4-19(5-7-20)8-10-23-11-9-21/h1-3,12,21H,4-11,13,17H2,(H,18,22)
• InChIKey: STGFAMBUIVDXBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(aminomethyl)phenyl]-4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-[3-(aminomethyl)phenyl]-4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxamide
• 别名: N-[3-(aminomethyl)phenyl]-4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.318027
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.59045
• LogD (pH = 7.4): -2.2162251
• Log P: -0.43942672
• 摩尔折射率: 91.2504 cm^3
• 极化性: 34.717266 Å^3
• 极化表面积: 91.06 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: 5
• 质子供体: 3
• Log P: -1.3
• LOG S: -1.75
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 7