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

• ChemBase编号: 600284
• 分子式: C16H22FN3O3
• 平均质量: 323.3625832
• 单一同位素质量: 323.1645198
• SMILES: C(=O)(N1CC(Nc2cc(F)ccc2)CCC1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)Nc1cccc(c1)F
• InChI: InChI=1S/C16H22FN3O3/c1-2-23-15(21)10-18-16(22)20-8-4-7-14(11-20)19-13-6-3-5-12(17)9-13/h3,5-6,9,14,19H,2,4,7-8,10-11H2,1H3,(H,18,22)
• InChIKey: UWLKUXBFTAULLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.247552
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.165682
• LogD (pH = 7.4): 1.1705822
• Log P: 1.1706451
• 摩尔折射率: 85.1454 cm^3
• 极化性: 32.006363 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 3.19
• LOG S: -5.07
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4