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

• ChemBase编号: 547444
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CCC(CCC(=O)Nc2cc(ccc2)C)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C25H29FN4O/c1-18-3-2-4-23(15-18)28-24(31)10-5-19-11-13-30(14-12-19)17-21-16-27-29-25(21)20-6-8-22(26)9-7-20/h2-4,6-9,15-16,19H,5,10-14,17H2,1H3,(H,27,29)(H,28,31)
• InChIKey: VLMAAQTXBQYKTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.036442
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8335655
• LogD (pH = 7.4): 3.4134567
• Log P: 5.0486083
• 摩尔折射率: 124.1452 cm^3
• 极化性: 47.664425 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: 4.74
• LOG S: -5.64
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7