2-chloro-N-{1-[1-(3-fluoropropyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 723928
• 分子式: C18H22ClFN4O
• 平均质量: 364.8448832
• 单一同位素质量: 364.14661724
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCF)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: FCCCN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C18H22ClFN4O/c19-16-5-2-1-4-15(16)18(25)22-17-6-10-21-24(17)14-7-12-23(13-8-14)11-3-9-20/h1-2,4-6,10,14H,3,7-9,11-13H2,(H,22,25)
• InChIKey: YVMLRFARNNEVHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{1-[1-(3-fluoropropyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 2-chloro-N-{2-[1-(3-fluoropropyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: 2-chloro-N-{1-[1-(3-fluoropropyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.209964
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.70435447
• LogD (pH = 7.4): 0.90892136
• Log P: 2.474082
• 摩尔折射率: 109.4697 cm^3
• 极化性: 36.807686 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.13
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5