4-{1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}morpholine

• ChemBase编号: 333752
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(C(=O)N2CC(N3CCOCC3)CCC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C19H23FN4O2/c20-15-4-1-3-14(11-15)18-17(12-21-22-18)19(25)24-6-2-5-16(13-24)23-7-9-26-10-8-23/h1,3-4,11-12,16H,2,5-10,13H2,(H,21,22)
• InChIKey: NSUDFZITKGYZRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}morpholine
• IUPAC传统名: 4-{1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}morpholine
• 别名: 4-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-3-piperidinyl)morpholine

理论计算性质

JChem

• Acid pKa: 10.548635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7488589
• LogD (pH = 7.4): 1.9295368
• Log P: 2.0169084
• 摩尔折射率: 97.9026 cm^3
• 极化性: 37.920773 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.52
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3