N-(4-fluoro-2-methylphenyl)-3-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 371681
• 分子式: C25H28F2N4O
• 平均质量: 438.5128264
• 单一同位素质量: 438.22311798
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C25H28F2N4O/c1-17-12-22(27)8-9-23(17)29-24(32)10-7-18-4-3-11-31(15-18)16-20-14-28-30-25(20)19-5-2-6-21(26)13-19/h2,5-6,8-9,12-14,18H,3-4,7,10-11,15-16H2,1H3,(H,28,30)(H,29,32)
• InChIKey: AOWDZRRWLIPUML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.208944
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1658406
• LogD (pH = 7.4): 3.8320038
• Log P: 5.2692637
• 摩尔折射率: 124.2846 cm^3
• 极化性: 47.309494 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.49
• LOG S: -5.87
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7