ethyl 2-(1-{3-[(4-fluorophenyl)formamido]propanoyl}piperidin-2-yl)acetate

• ChemBase编号: 427554
• 分子式: C19H25FN2O4
• 平均质量: 364.4112032
• 单一同位素质量: 364.17983551
• SMILES: N1(C(=O)CCNC(=O)c2ccc(cc2)F)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H25FN2O4/c1-2-26-18(24)13-16-5-3-4-12-22(16)17(23)10-11-21-19(25)14-6-8-15(20)9-7-14/h6-9,16H,2-5,10-13H2,1H3,(H,21,25)
• InChIKey: WMNHYGPFMUYXHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{3-[(4-fluorophenyl)formamido]propanoyl}piperidin-2-yl)acetate
• IUPAC传统名: ethyl 2-(1-{3-[(4-fluorophenyl)formamido]propanoyl}piperidin-2-yl)acetate
• 别名: ethyl {1-[N-(4-fluorobenzoyl)-beta-alanyl]-2-piperidinyl}acetate

理论计算性质

JChem

• Acid pKa: 14.760625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6735007
• LogD (pH = 7.4): 1.6735009
• Log P: 1.6735009
• 摩尔折射率: 94.763 cm^3
• 极化性: 36.247765 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.25
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8