N-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 728534
• 分子式: C18H23FN4OS
• 平均质量: 362.4648232
• 单一同位素质量: 362.1576606
• SMILES: C(=O)(N1CC(CSC)CCC1)Nc1cn(nc1)Cc1c(F)cccc1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)Nc1cnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C18H23FN4OS/c1-25-13-14-5-4-8-22(10-14)18(24)21-16-9-20-23(12-16)11-15-6-2-3-7-17(15)19/h2-3,6-7,9,12,14H,4-5,8,10-11,13H2,1H3,(H,21,24)
• InChIKey: ZLIWFXKQRGAKOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]pyrazol-4-yl}-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-1H-pyrazol-4-yl]-3-[(methylthio)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.309613
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0783749
• LogD (pH = 7.4): 3.0783424
• Log P: 3.0783935
• 摩尔折射率: 112.2466 cm^3
• 极化性: 37.56611 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.82
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5