4-(1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 463625
• 分子式: C19H25FN4S
• 平均质量: 360.4920032
• 单一同位素质量: 360.17839604
• SMILES: n1(ncc(c1)CN1CCC(N2CCSCC2)CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc(c1)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H25FN4S/c20-18-3-1-2-4-19(18)24-15-16(13-21-24)14-22-7-5-17(6-8-22)23-9-11-25-12-10-23/h1-4,13,15,17H,5-12,14H2
• InChIKey: VNZDHUFQINNRRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}piperidin-4-yl)thiomorpholine
• 别名: 4-(1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6182575
• LogD (pH = 7.4): 0.6477557
• Log P: 2.531128
• 摩尔折射率: 103.99 cm^3
• 极化性: 40.131603 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.37
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4