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

• ChemBase编号: 531176
• 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)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)C(=O)NCCc1nc[nH]c1
• InChI: InChI=1S/C13H22N4O/c1-2-17-7-4-11(5-8-17)13(18)15-6-3-12-9-14-10-16-12/h9-11H,2-8H2,1H3,(H,14,16)(H,15,18)
• InChIKey: BEKVLVAGVNRHRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101143
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.1116962
• LogD (pH = 7.4): -1.8776504
• Log P: -0.03869076
• 摩尔折射率: 71.5821 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
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.23
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5