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

• ChemBase编号: 775258
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(C(=O)C)ccc2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)C(=O)C)CCCc1ccccc1
• InChI: InChI=1S/C27H32N4O2/c1-21(32)24-11-5-10-23(19-24)20-30-17-14-25(15-18-30)31-26(13-16-28-31)29-27(33)12-6-9-22-7-3-2-4-8-22/h2-5,7-8,10-11,13,16,19,25H,6,9,12,14-15,17-18,20H2,1H3,(H,29,33)
• InChIKey: MIKVKBKYJPTNEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.524624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7256904
• LogD (pH = 7.4): 3.380658
• Log P: 3.7605112
• 摩尔折射率: 143.4681 cm^3
• 极化性: 50.394356 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -6.42
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 9