1-methyl-2-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]azepane

• ChemBase编号: 491027
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: C(=O)(N1CCC(c2n(ccn2)C)CC1)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C17H28N4O/c1-19-10-5-3-4-6-15(19)17(22)21-11-7-14(8-12-21)16-18-9-13-20(16)2/h9,13-15H,3-8,10-12H2,1-2H3
• InChIKey: DJWZTCSASDEBFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]azepane
• IUPAC传统名: 1-methyl-2-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]azepane
• 别名: 1-methyl-2-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}azepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2193747
• LogD (pH = 7.4): 0.20232677
• Log P: 1.3134264
• 摩尔折射率: 88.265 cm^3
• 极化性: 34.118954 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.37
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2