N-[2-(morpholin-4-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 397864
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCC(C(=O)NCCN2CCOCC2)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCCN1CCOCC1
• InChI: InChI=1S/C21H31N3O3/c25-20-9-8-19(21(26)22-10-12-23-13-15-27-16-14-23)17-24(20)11-4-7-18-5-2-1-3-6-18/h1-3,5-6,19H,4,7-17H2,(H,22,26)
• InChIKey: QCUZIKQAHBJCCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-[2-(4-morpholinyl)ethyl]-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.712829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44032234
• LogD (pH = 7.4): 1.1203499
• Log P: 1.1418679
• 摩尔折射率: 105.6226 cm^3
• 极化性: 41.13118 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.87
• LOG S: -1.64
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8