3-fluoro-N-(1-{1-[(methylcarbamoyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 396550
• 分子式: C18H22FN5O2
• 平均质量: 359.3979832
• 单一同位素质量: 359.17575319
• SMILES: c1(n(ncc1)C1CCN(CC(=O)NC)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: CNC(=O)CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C18H22FN5O2/c1-20-17(25)12-23-9-6-15(7-10-23)24-16(5-8-21-24)22-18(26)13-3-2-4-14(19)11-13/h2-5,8,11,15H,6-7,9-10,12H2,1H3,(H,20,25)(H,22,26)
• InChIKey: NDPFFADFBPLWIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-(1-{1-[(methylcarbamoyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: 3-fluoro-N-(2-{1-[(methylcarbamoyl)methyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• 别名: 3-fluoro-N-(1-{1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.069044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2062429
• LogD (pH = 7.4): 0.36683494
• Log P: 0.6465065
• 摩尔折射率: 108.2192 cm^3
• 极化性: 36.11873 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.08
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5