N-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-4-yl}-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 721729
• 分子式: C19H21FN6O2
• 平均质量: 384.4074432
• 单一同位素质量: 384.17100216
• SMILES: c1(nc(no1)C)C1N(C(=O)Nc2cn(nc2)Cc2cc(F)ccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)Cn1ncc(c1)NC(=O)N1CCCCC1c1onc(n1)C
• InChI: InChI=1S/C19H21FN6O2/c1-13-22-18(28-24-13)17-7-2-3-8-26(17)19(27)23-16-10-21-25(12-16)11-14-5-4-6-15(20)9-14/h4-6,9-10,12,17H,2-3,7-8,11H2,1H3,(H,23,27)
• InChIKey: ZMEUSBPGPAVUHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-4-yl}-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]pyrazol-4-yl}-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-1H-pyrazol-4-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.264012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9142017
• LogD (pH = 7.4): 2.9141629
• Log P: 2.9142206
• 摩尔折射率: 114.1909 cm^3
• 极化性: 37.376133 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.92
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4