3-fluoro-N-(1-{1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 357263
• 分子式: C25H27FN4O2
• 平均质量: 434.5058832
• 单一同位素质量: 434.21180434
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCc2ccc(cc2)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C25H27FN4O2/c1-18-5-7-19(8-6-18)9-10-24(31)29-15-12-22(13-16-29)30-23(11-14-27-30)28-25(32)20-3-2-4-21(26)17-20/h2-8,11,14,17,22H,9-10,12-13,15-16H2,1H3,(H,28,32)
• InChIKey: BCBHSMHIEQORJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-(1-{1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: 3-fluoro-N-(2-{1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• 别名: 3-fluoro-N-(1-{1-[3-(4-methylphenyl)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -7.04
• 极化表面积: 67.23 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.07117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7709434
• LogD (pH = 7.4): 3.7710123
• Log P: 3.771014
• 摩尔折射率: 134.051 cm^3
• 极化性: 45.97779 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6