ethyl 4-[3-(1H-imidazol-2-yl)benzamido]piperidine-1-carboxylate

• ChemBase编号: 829693
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)OCC)CCC(NC(=O)c2cc(c3ncc[nH]3)ccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C18H22N4O3/c1-2-25-18(24)22-10-6-15(7-11-22)21-17(23)14-5-3-4-13(12-14)16-19-8-9-20-16/h3-5,8-9,12,15H,2,6-7,10-11H2,1H3,(H,19,20)(H,21,23)
• InChIKey: KIXSXNJDYKVTBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(1H-imidazol-2-yl)benzamido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(1H-imidazol-2-yl)benzamido]piperidine-1-carboxylate
• 别名: ethyl 4-{[3-(1H-imidazol-2-yl)benzoyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 12.622417
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.51927316
• LogD (pH = 7.4): 1.1551493
• Log P: 1.1836619
• 摩尔折射率: 104.184 cm^3
• 极化性: 36.15621 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.92
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5