2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-[2-(piperidin-1-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 771466
• 分子式: C22H30FN5O2
• 平均质量: 415.5043032
• 单一同位素质量: 415.23835345
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)NCCN1CCCCC1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ccccc1F)NCCN1CCCCC1
• InChI: InChI=1S/C22H30FN5O2/c23-18-6-2-3-7-20(18)28-14-12-27(13-15-28)16-21-25-19(17-30-21)22(29)24-8-11-26-9-4-1-5-10-26/h2-3,6-7,17H,1,4-5,8-16H2,(H,24,29)
• InChIKey: FPJOLJDEPXANGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-[2-(piperidin-1-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-[2-(piperidin-1-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-N-[2-(1-piperidinyl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.230102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38403365
• LogD (pH = 7.4): 1.5451888
• Log P: 2.1398194
• 摩尔折射率: 115.1663 cm^3
• 极化性: 43.263348 Å^3
• 极化表面积: 64.85 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: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.09
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 7