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

• ChemBase编号: 506664
• 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)C1(CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)(C)C(=O)NCCc1nc[nH]c1
• InChI: InChI=1S/C13H22N4O/c1-13(4-7-17(2)8-5-13)12(18)15-6-3-11-9-14-10-16-11/h9-10H,3-8H2,1-2H3,(H,14,16)(H,15,18)
• InChIKey: SFDKKWWIOKKCLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.101024
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.8555617
• LogD (pH = 7.4): -1.5509375
• Log P: 0.16051559
• 摩尔折射率: 71.3345 cm^3
• 极化性: 27.564108 Å^3

Provided by Chembridge

• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.23