methyl 4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carboxylate

• ChemBase编号: 513883
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)OC)CC1
• Canonical SMILES: COC(=O)N1CCC(CC1)c1nccn1CCN(C)C
• InChI: InChI=1S/C14H24N4O2/c1-16(2)10-11-17-9-6-15-13(17)12-4-7-18(8-5-12)14(19)20-3/h6,9,12H,4-5,7-8,10-11H2,1-3H3
• InChIKey: UCRYIURVCJVINW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carboxylate
• IUPAC传统名: methyl 4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carboxylate
• 别名: methyl 4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9431632
• LogD (pH = 7.4): -0.9782292
• Log P: 0.55297244
• 摩尔折射率: 77.9904 cm^3
• 极化性: 30.029978 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.12
• LOG S: -1.65
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5