N-(2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]morpholin-2-yl}ethyl)cyclohexanecarboxamide

• ChemBase编号: 411759
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(n(ccn1)C)CN1CC(OCC1)CCNC(=O)C1CCCCC1
• Canonical SMILES: O=C(C1CCCCC1)NCCC1OCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C18H30N4O2/c1-21-10-9-19-17(21)14-22-11-12-24-16(13-22)7-8-20-18(23)15-5-3-2-4-6-15/h9-10,15-16H,2-8,11-14H2,1H3,(H,20,23)
• InChIKey: LCBHRRRAVIYVAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]morpholin-2-yl}ethyl)cyclohexanecarboxamide
• IUPAC传统名: N-(2-{4-[(1-methylimidazol-2-yl)methyl]morpholin-2-yl}ethyl)cyclohexanecarboxamide
• 别名: N-(2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]morpholin-2-yl}ethyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.802098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48144478
• LogD (pH = 7.4): 1.1071253
• Log P: 1.1296065
• 摩尔折射率: 93.9851 cm^3
• 极化性: 36.658043 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.5
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6