N-(1-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide

• ChemBase编号: 482298
• 分子式: C25H28F2N4O
• 平均质量: 438.5128264
• 单一同位素质量: 438.22311798
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(cc(c2)F)F)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cc(F)cc(c1)F)CCCc1ccccc1
• InChI: InChI=1S/C25H28F2N4O/c26-21-15-20(16-22(27)17-21)18-30-13-10-23(11-14-30)31-24(9-12-28-31)29-25(32)8-4-7-19-5-2-1-3-6-19/h1-3,5-6,9,12,15-17,23H,4,7-8,10-11,13-14,18H2,(H,29,32)
• InChIKey: NEHCAKSEGNNNGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide
• IUPAC传统名: N-(2-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-4-phenylbutanamide
• 别名: N-{1-[1-(3,5-difluorobenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.525889
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.595435
• LogD (pH = 7.4): 4.18836
• Log P: 4.4882674
• 摩尔折射率: 133.4981 cm^3
• 极化性: 45.971733 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.29
• LOG S: -7.01
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8