ethyl 2-({3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}amino)acetate

• ChemBase编号: 441710
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(=O)NCC(=O)OCC)CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C20H28N2O5/c1-4-26-18(23)12-21-20(25)22-10-6-8-16(13-22)19(24)15-7-5-9-17(11-15)27-14(2)3/h5,7,9,11,14,16H,4,6,8,10,12-13H2,1-3H3,(H,21,25)
• InChIKey: DRJQRCKECFOWGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.8868484
• LogD (pH = 7.4): 1.8868484
• Log P: 1.8868486
• 摩尔折射率: 101.1106 cm^3
• 极化性: 39.255253 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.373452
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 3.76
• LOG S: -5.3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5