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

• ChemBase编号: 561679
• 分子式: C23H24F2N4O2
• 平均质量: 426.4590664
• 单一同位素质量: 426.18673247
• SMILES: c1(n(ncc1)C1CCN(Cc2c(cc(cc2)OC)F)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C23H24F2N4O2/c1-31-20-6-5-17(21(25)14-20)15-28-11-8-19(9-12-28)29-22(7-10-26-29)27-23(30)16-3-2-4-18(24)13-16/h2-7,10,13-14,19H,8-9,11-12,15H2,1H3,(H,27,30)
• InChIKey: CWESQXROJNWEJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.071173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4243075
• LogD (pH = 7.4): 3.080119
• Log P: 3.4612935
• 摩尔折射率: 126.7079 cm^3
• 极化性: 42.98076 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.39
• LOG S: -5.38
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5