N-(1-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 425346
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(n(ncc1)C1CCN(Cc2c(cc(cc2)OC)F)CC1)NC(=O)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)n1nccc1NC(=O)C
• InChI: InChI=1S/C18H23FN4O2/c1-13(24)21-18-5-8-20-23(18)15-6-9-22(10-7-15)12-14-3-4-16(25-2)11-17(14)19/h3-5,8,11,15H,6-7,9-10,12H2,1-2H3,(H,21,24)
• InChIKey: AFZBHCOPCDHPOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: N-(2-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)acetamide
• 别名: N-{1-[1-(2-fluoro-4-methoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.613115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5736369
• LogD (pH = 7.4): 1.0825928
• Log P: 1.4644172
• 摩尔折射率: 105.821 cm^3
• 极化性: 35.58188 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.7
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4