ethyl 2-{[3-(3-chlorobenzoyl)piperidine-1-carbonyl]amino}acetate

• ChemBase编号: 821338
• 分子式: C17H21ClN2O4
• 平均质量: 352.81264
• 单一同位素质量: 352.11898484
• SMILES: N1(C(=O)NCC(=O)OCC)CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C17H21ClN2O4/c1-2-24-15(21)10-19-17(23)20-8-4-6-13(11-20)16(22)12-5-3-7-14(18)9-12/h3,5,7,9,13H,2,4,6,8,10-11H2,1H3,(H,19,23)
• InChIKey: IIVFNULQKYCCCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[3-(3-chlorobenzoyl)piperidine-1-carbonyl]amino}acetate
• IUPAC传统名: ethyl 2-[3-(3-chlorobenzoyl)piperidine-1-carbonylamino]acetate
• 别名: ethyl N-{[3-(3-chlorobenzoyl)-1-piperidinyl]carbonyl}glycinate

理论计算性质

JChem

• Acid pKa: 13.925327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8751814
• LogD (pH = 7.4): 1.8751813
• Log P: 1.8751814
• 摩尔折射率: 90.2848 cm^3
• 极化性: 34.96209 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 3.49
• LOG S: -5.12
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4