N-[3-(2-methylpiperidin-1-yl)propyl]-1H-imidazole-1-carboxamide

• ChemBase编号: 280942
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: n1(C(=O)NCCCN2C(C)CCCC2)cncc1
• Canonical SMILES: CC1CCCCN1CCCNC(=O)n1cncc1
• InChI: InChI=1S/C13H22N4O/c1-12-5-2-3-8-16(12)9-4-6-15-13(18)17-10-7-14-11-17/h7,10-12H,2-6,8-9H2,1H3,(H,15,18)
• InChIKey: YPRAATKQOGIEPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methylpiperidin-1-yl)propyl]-1H-imidazole-1-carboxamide
• IUPAC传统名: N-[3-(2-methylpiperidin-1-yl)propyl]imidazole-1-carboxamide
• 别名: N-[3-(2-methylpiperidin-1-yl)propyl]-1H-imidazole-1-carboxamide

登记号

• MDL号: MFCD11099680
• PubChem SID: 180666473
• PubChem CID: 43145404

理论计算性质

• Acid pKa: 15.322742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.943066
• LogD (pH = 7.4): -1.5713724
• Log P: 0.41026086
• 摩尔折射率: 71.3018 cm^3
• 极化性: 27.540949 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.752

产品相关信息

• 纯度: 95%