ethyl 4-{[(6-chloropyridin-3-yl)carbamoyl]amino}piperidine-1-carboxylate

• ChemBase编号: 740256
• 分子式: C14H19ClN4O3
• 平均质量: 326.77866
• 单一同位素质量: 326.11456817
• SMILES: N1(C(=O)OCC)CCC(NC(=O)Nc2cnc(Cl)cc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Nc1ccc(nc1)Cl
• InChI: InChI=1S/C14H19ClN4O3/c1-2-22-14(21)19-7-5-10(6-8-19)17-13(20)18-11-3-4-12(15)16-9-11/h3-4,9-10H,2,5-8H2,1H3,(H2,17,18,20)
• InChIKey: NRWADZJEQINJJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(6-chloropyridin-3-yl)carbamoyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[(6-chloropyridin-3-yl)carbamoyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-({[(6-chloropyridin-3-yl)amino]carbonyl}amino)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 12.230381
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9374333
• LogD (pH = 7.4): 0.93742955
• Log P: 0.9374357
• 摩尔折射率: 84.2981 cm^3
• 极化性: 31.551426 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.13
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4