4-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)morpholine

• ChemBase编号: 618161
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(N2CCOCC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C19H25FN4O/c20-17-5-3-15(4-6-17)19-16(12-21-22-19)13-23-7-1-2-18(14-23)24-8-10-25-11-9-24/h3-6,12,18H,1-2,7-11,13-14H2,(H,21,22)
• InChIKey: JNKQRGCGIHNQMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.50905186
• LogD (pH = 7.4): 1.1770567
• Log P: 2.660313
• 摩尔折射率: 97.5735 cm^3
• 极化性: 38.43081 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -1.61
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4