N-[1-(morpholin-4-ylmethyl)cyclohexyl]-1H-imidazole-2-carboxamide

• ChemBase编号: 366342
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(C(=O)NC2(CN3CCOCC3)CCCCC2)ncc[nH]1
• Canonical SMILES: O=C(c1ncc[nH]1)NC1(CCCCC1)CN1CCOCC1
• InChI: InChI=1S/C15H24N4O2/c20-14(13-16-6-7-17-13)18-15(4-2-1-3-5-15)12-19-8-10-21-11-9-19/h6-7H,1-5,8-12H2,(H,16,17)(H,18,20)
• InChIKey: JQAFIHNQINBIQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(morpholin-4-ylmethyl)cyclohexyl]-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[1-(morpholin-4-ylmethyl)cyclohexyl]-1H-imidazole-2-carboxamide
• 别名: N-[1-(morpholin-4-ylmethyl)cyclohexyl]-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.855819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.566408
• LogD (pH = 7.4): 0.7136945
• Log P: 0.82982033
• 摩尔折射率: 80.4625 cm^3
• 极化性: 31.024343 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.03
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4