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

• ChemBase编号: 593783
• 分子式: C15H19FN2O3
• 平均质量: 294.3213632
• 单一同位素质量: 294.1379707
• SMILES: N1(C(=O)NCC(=O)OC)C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: COC(=O)CNC(=O)N1CCCCC1c1cccc(c1)F
• InChI: InChI=1S/C15H19FN2O3/c1-21-14(19)10-17-15(20)18-8-3-2-7-13(18)11-5-4-6-12(16)9-11/h4-6,9,13H,2-3,7-8,10H2,1H3,(H,17,20)
• InChIKey: IYIUNQKPETUHIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.057178
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.70838
• LogD (pH = 7.4): 1.7083799
• Log P: 1.70838
• 摩尔折射率: 75.3276 cm^3
• 极化性: 29.01176 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.5
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4