N-(1-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-fluorobenzamide

• ChemBase编号: 754011
• 分子式: C24H27FN4O
• 平均质量: 406.4957832
• 单一同位素质量: 406.21688972
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)CC)NC(=O)c1cc(F)ccc1
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C24H27FN4O/c1-2-18-6-8-19(9-7-18)17-28-14-11-22(12-15-28)29-23(10-13-26-29)27-24(30)20-4-3-5-21(25)16-20/h3-10,13,16,22H,2,11-12,14-15,17H2,1H3,(H,27,30)
• InChIKey: UXNHOBKTXFTDRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-fluorobenzamide
• IUPAC传统名: N-(2-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-fluorobenzamide
• 别名: N-{1-[1-(4-ethylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.071189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4205306
• LogD (pH = 7.4): 3.130713
• Log P: 4.4342527
• 摩尔折射率: 129.6705 cm^3
• 极化性: 44.35872 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.21
• LOG S: -6.22
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5