4-[(2-methyl-1H-imidazol-4-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 469938
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1c(c[nH]c1C)CN1CC(OCCC1)CN1CCCCC1
• Canonical SMILES: Cc1[nH]cc(n1)CN1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C16H28N4O/c1-14-17-10-15(18-14)11-20-8-5-9-21-16(13-20)12-19-6-3-2-4-7-19/h10,16H,2-9,11-13H2,1H3,(H,17,18)
• InChIKey: OMCIKQHISSAVRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methyl-1H-imidazol-4-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(2-methyl-1H-imidazol-4-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(2-methyl-1H-imidazol-4-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• Acid pKa: 13.442612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.544358
• LogD (pH = 7.4): -1.0140008
• Log P: 0.7709462
• 摩尔折射率: 85.2452 cm^3
• 极化性: 33.28969 Å^3
• 极化表面积: 44.39 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: 1
• Log P: 1.14
• LOG S: -1.3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4