4-[(4-methyl-1H-imidazol-5-yl)methyl]-2-(4-methylpentyl)morpholine

• ChemBase编号: 612654
• 分子式: C15H27N3O
• 平均质量: 265.39438
• 单一同位素质量: 265.2154125
• SMILES: c1(c(nc[nH]1)C)CN1CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C15H27N3O/c1-12(2)5-4-6-14-9-18(7-8-19-14)10-15-13(3)16-11-17-15/h11-12,14H,4-10H2,1-3H3,(H,16,17)
• InChIKey: ASCVVNIXOWMMPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-1H-imidazol-5-yl)methyl]-2-(4-methylpentyl)morpholine
• IUPAC传统名: 4-[(5-methyl-3H-imidazol-4-yl)methyl]-2-(4-methylpentyl)morpholine
• 别名: 4-[(4-methyl-1H-imidazol-5-yl)methyl]-2-(4-methylpentyl)morpholine

理论计算性质

JChem

• Acid pKa: 14.055609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.63494575
• LogD (pH = 7.4): 2.084129
• Log P: 2.188866
• 摩尔折射率: 78.3934 cm^3
• 极化性: 30.65259 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -2.76
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5