4-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 631849
• 分子式: C16H27ClN4S
• 平均质量: 342.93038
• 单一同位素质量: 342.16449556
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC(N2CCSCC2)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC(CC1)N1CCSCC1)Cl)C
• InChI: InChI=1S/C16H27ClN4S/c1-3-15-14(16(17)19(2)18-15)12-20-6-4-13(5-7-20)21-8-10-22-11-9-21/h13H,3-12H2,1-2H3
• InChIKey: LUKVZMIITYKGOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-{1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl}thiomorpholine
• 别名: 4-{1-[(5-chloro-3-ethyl-1-methyl-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): -1.9272802
• LogD (pH = 7.4): 0.07865589
• Log P: 1.8814288
• 摩尔折射率: 108.3396 cm^3
• 极化性: 37.473793 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: 2.52
• LOG S: -2.85
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4