N-[(4-fluorophenyl)methyl]-3-[1-(3-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 471879
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCc2ccc(F)cc2)c(n[nH]c1)C
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)c1c[nH]nc1C
• InChI: InChI=1S/C20H25FN4O2/c1-14-18(13-23-24-14)20(27)25-10-8-15(9-11-25)4-7-19(26)22-12-16-2-5-17(21)6-3-16/h2-3,5-6,13,15H,4,7-12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: ITNMWRSNXVEJHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-[1-(3-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-[1-(3-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(4-fluorobenzyl)-3-{1-[(3-methyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.7338
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.69678
• LogD (pH = 7.4): 1.6969591
• Log P: 1.6969817
• 摩尔折射率: 102.3146 cm^3
• 极化性: 38.081047 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -5.14
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6