N-[(4-methylphenyl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 556130
• 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)NCc2ccc(cc2)C)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCc1ccc(cc1)C
• InChI: InChI=1S/C21H31N3O3/c1-17-3-5-18(6-4-17)15-22-21(26)19-7-8-20(25)24(16-19)10-2-9-23-11-13-27-14-12-23/h3-6,19H,2,7-16H2,1H3,(H,22,26)
• InChIKey: RNCZOMGLXSVSFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methylphenyl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(4-methylphenyl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(4-methylbenzyl)-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.628916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43211225
• LogD (pH = 7.4): 0.86257976
• Log P: 0.9820192
• 摩尔折射率: 106.1732 cm^3
• 极化性: 41.052177 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -1.74
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7