4-(1-ethyl-1H-imidazol-2-yl)-N-(3-ethylphenyl)piperidine-1-carboxamide

• ChemBase编号: 385500
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(N1CCC(c2n(ccn2)CC)CC1)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)N1CCC(CC1)c1nccn1CC
• InChI: InChI=1S/C19H26N4O/c1-3-15-6-5-7-17(14-15)21-19(24)23-11-8-16(9-12-23)18-20-10-13-22(18)4-2/h5-7,10,13-14,16H,3-4,8-9,11-12H2,1-2H3,(H,21,24)
• InChIKey: YFINBBUAHMTMPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-imidazol-2-yl)-N-(3-ethylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-(1-ethylimidazol-2-yl)-N-(3-ethylphenyl)piperidine-1-carboxamide
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-N-(3-ethylphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.420208
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4550276
• LogD (pH = 7.4): 3.1067324
• Log P: 3.1375337
• 摩尔折射率: 97.8703 cm^3
• 极化性: 36.594563 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.77
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4