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

• ChemBase编号: 430904
• 分子式: C24H27FN4O2
• 平均质量: 422.4951832
• 单一同位素质量: 422.21180434
• SMILES: c1(n(ncc1)C1CCN(Cc2c(ccc(c2)OC)F)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)n1nccc1NC(=O)Cc1ccccc1)F
• InChI: InChI=1S/C24H27FN4O2/c1-31-21-7-8-22(25)19(16-21)17-28-13-10-20(11-14-28)29-23(9-12-26-29)27-24(30)15-18-5-3-2-4-6-18/h2-9,12,16,20H,10-11,13-15,17H2,1H3,(H,27,30)
• InChIKey: VGMZIFKHPMOBRG-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)-2-phenylacetamide
• IUPAC传统名: N-(2-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-phenylacetamide
• 别名: N-{1-[1-(2-fluoro-5-methoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.409968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2572076
• LogD (pH = 7.4): 2.9147935
• Log P: 3.298757
• 摩尔折射率: 130.5429 cm^3
• 极化性: 45.141857 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -5.77
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6