1-ethyl-N-[2-(1H-imidazol-4-yl)ethyl]piperidine-2-carboxamide

• ChemBase编号: 818933
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: n1c(c[nH]c1)CCNC(=O)C1N(CC)CCCC1
• Canonical SMILES: CCN1CCCCC1C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C13H22N4O/c1-2-17-8-4-3-5-12(17)13(18)15-7-6-11-9-14-10-16-11/h9-10,12H,2-8H2,1H3,(H,14,16)(H,15,18)
• InChIKey: SZDZKMIJISFIFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(1H-imidazol-4-yl)ethyl]piperidine-2-carboxamide
• IUPAC传统名: 1-ethyl-N-[2-(1H-imidazol-4-yl)ethyl]piperidine-2-carboxamide
• 别名: 1-ethyl-N-[2-(1H-imidazol-4-yl)ethyl]piperidine-2-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.29
• 极化表面积: 61.02 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.100427
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7452312
• LogD (pH = 7.4): -0.3619489
• Log P: 0.42850432
• 摩尔折射率: 71.1721 cm^3
• 极化性: 27.564108 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5