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

• ChemBase编号: 392300
• 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)NCCc2ccccc2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCCc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c25-20-8-7-19(21(26)22-10-9-18-5-2-1-3-6-18)17-24(20)12-4-11-23-13-15-27-16-14-23/h1-3,5-6,19H,4,7-17H2,(H,22,26)
• InChIKey: FTFSOHXJHZBRAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.784467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65687245
• LogD (pH = 7.4): 0.6378195
• Log P: 0.757259
• 摩尔折射率: 105.887 cm^3
• 极化性: 41.131012 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: 0.71
• LOG S: -2.53
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8