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

• ChemBase编号: 594100
• 分子式: C19H22ClFN4O2
• 平均质量: 392.8549832
• 单一同位素质量: 392.14153186
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc(c(cc2)F)Cl)c(n[nH]c1)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(=O)c1c[nH]nc1C
• InChI: InChI=1S/C19H22ClFN4O2/c1-12-15(11-22-24-12)19(27)25-8-6-13(7-9-25)2-5-18(26)23-14-3-4-17(21)16(20)10-14/h3-4,10-11,13H,2,5-9H2,1H3,(H,22,24)(H,23,26)
• InChIKey: BAYBNPVEEKMBTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.732611
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.59392
• LogD (pH = 7.4): 2.594099
• Log P: 2.5941217
• 摩尔折射率: 104.0652 cm^3
• 极化性: 38.1906 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -6.13
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5