4-(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 390034
• 分子式: C19H25FN4S
• 平均质量: 360.4920032
• 单一同位素质量: 360.17839604
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CCC(N2CCSCC2)CC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC(CC1)N1CCSCC1)n1cccn1
• InChI: InChI=1S/C19H25FN4S/c20-17-2-3-19(24-7-1-6-21-24)16(14-17)15-22-8-4-18(5-9-22)23-10-12-25-13-11-23/h1-3,6-7,14,18H,4-5,8-13,15H2
• InChIKey: MLGDDVGHXQHNCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)thiomorpholine
• 别名: 4-{1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]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): -1.8196763
• LogD (pH = 7.4): 0.57741064
• Log P: 2.531128
• 摩尔折射率: 103.99 cm^3
• 极化性: 40.12458 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: 2.63
• LOG S: -3.07
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4