N,N-bis(2-hydroxyethyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 462429
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)CCC(C(=O)N(CCO)CCO)C1)CCc1ccccc1
• Canonical SMILES: OCCN(C(=O)C1CCC(=O)N(C1)CCc1ccccc1)CCO
• InChI: InChI=1S/C18H26N2O4/c21-12-10-19(11-13-22)18(24)16-6-7-17(23)20(14-16)9-8-15-4-2-1-3-5-15/h1-5,16,21-22H,6-14H2
• InChIKey: HGJPCMRIZUAJDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(2-hydroxyethyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: N,N-bis(2-hydroxyethyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: N,N-bis(2-hydroxyethyl)-6-oxo-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.27308
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25937313
• LogD (pH = 7.4): -0.2593728
• Log P: -0.25937277
• 摩尔折射率: 91.4093 cm^3
• 极化性: 35.37514 Å^3
• 极化表面积: 81.08 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: 4
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.01
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 8