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

• ChemBase编号: 375515
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c(ncc1)C1CCN(C(=O)Nc2c(OCC)cccc2)CC1)CC(=O)N
• Canonical SMILES: CCOc1ccccc1NC(=O)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C19H25N5O3/c1-2-27-16-6-4-3-5-15(16)22-19(26)23-10-7-14(8-11-23)18-21-9-12-24(18)13-17(20)25/h3-6,9,12,14H,2,7-8,10-11,13H2,1H3,(H2,20,25)(H,22,26)
• InChIKey: QYDLWWFALAMJAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(carbamoylmethyl)-1H-imidazol-2-yl]-N-(2-ethoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-[1-(carbamoylmethyl)imidazol-2-yl]-N-(2-ethoxyphenyl)piperidine-1-carboxamide
• 别名: 4-[1-(2-amino-2-oxoethyl)-1H-imidazol-2-yl]-N-(2-ethoxyphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.878691
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.049318854
• LogD (pH = 7.4): 0.6667797
• Log P: 0.6929131
• 摩尔折射率: 102.5981 cm^3
• 极化性: 38.66958 Å^3
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.36
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 6