ethyl 4-{[(5-acetyl-2-ethoxyphenyl)carbamoyl]amino}piperidine-1-carboxylate

• ChemBase编号: 364788
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: N1(C(=O)OCC)CCC(NC(=O)Nc2cc(C(=O)C)ccc2OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Nc1cc(ccc1OCC)C(=O)C
• InChI: InChI=1S/C19H27N3O5/c1-4-26-17-7-6-14(13(3)23)12-16(17)21-18(24)20-15-8-10-22(11-9-15)19(25)27-5-2/h6-7,12,15H,4-5,8-11H2,1-3H3,(H2,20,21,24)
• InChIKey: MOQKZXUYNSMPOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(5-acetyl-2-ethoxyphenyl)carbamoyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[(5-acetyl-2-ethoxyphenyl)carbamoyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-({[(5-acetyl-2-ethoxyphenyl)amino]carbonyl}amino)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 11.821968
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0876703
• LogD (pH = 7.4): 1.0876548
• Log P: 1.0876704
• 摩尔折射率: 102.2035 cm^3
• 极化性: 38.562115 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.77
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 7