3-{2-[4-(ethoxycarbonyl)-4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 341453
• 分子式: C19H22FN3O5
• 平均质量: 391.3934832
• 单一同位素质量: 391.15434904
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CCC(C(=O)OCC)(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C[n+]1noc(c1)[O-])Cc1cccc(c1)F
• InChI: InChI=1S/C19H22FN3O5/c1-2-27-18(26)19(11-14-4-3-5-15(20)10-14)6-8-22(9-7-19)16(24)12-23-13-17(25)28-21-23/h3-5,10,13H,2,6-9,11-12H2,1H3
• InChIKey: FDQVUCOTEMZMTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(ethoxycarbonyl)-4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-{2-[4-(ethoxycarbonyl)-4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-{2-[4-(ethoxycarbonyl)-4-(3-fluorobenzyl)-1-piperidinyl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

JChem

• Acid pKa: -2.7521942
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1414697
• LogD (pH = 7.4): -2.1414707
• Log P: -2.1206925
• 摩尔折射率: 128.6096 cm^3
• 极化性: 36.970432 Å^3
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.19
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 6