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

• ChemBase编号: 407376
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: c1(n(ncc1)C1CCN(Cc2c(OC)cccc2)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C23H25FN4O2/c1-30-21-8-3-2-5-18(21)16-27-13-10-20(11-14-27)28-22(9-12-25-28)26-23(29)17-6-4-7-19(24)15-17/h2-9,12,15,20H,10-11,13-14,16H2,1H3,(H,26,29)
• InChIKey: HKXVPMJSONJXAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0711775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67962956
• LogD (pH = 7.4): 2.4538019
• Log P: 3.3185916
• 摩尔折射率: 126.4915 cm^3
• 极化性: 43.28101 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: 3.1
• LOG S: -5.29
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5