N-(1-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)pyridine-3-carboxamide

• ChemBase编号: 841062
• 分子式: C22H24FN5O2
• 平均质量: 409.4566632
• 单一同位素质量: 409.19140325
• SMILES: c1(n(ncc1)C1CCN(Cc2c(ccc(c2)OC)F)CC1)NC(=O)c1cnccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)n1nccc1NC(=O)c1cccnc1)F
• InChI: InChI=1S/C22H24FN5O2/c1-30-19-4-5-20(23)17(13-19)15-27-11-7-18(8-12-27)28-21(6-10-25-28)26-22(29)16-3-2-9-24-14-16/h2-6,9-10,13-14,18H,7-8,11-12,15H2,1H3,(H,26,29)
• InChIKey: INYJIEKCKFUQMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.002335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.056390967
• LogD (pH = 7.4): 1.7174549
• Log P: 2.1009192
• 摩尔折射率: 124.3346 cm^3
• 极化性: 42.402058 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -4.47
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5