N-(1-{1-[(4-phenylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 717011
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(c2ccccc2)cc1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-18(28)25-23-11-14-24-27(23)22-12-15-26(16-13-22)17-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-11,14,22H,12-13,15-17H2,1H3,(H,25,28)
• InChIKey: BGRFKTCIXMQHMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.613122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.039081015
• LogD (pH = 7.4): 1.7143607
• Log P: 3.126612
• 摩尔折射率: 124.2776 cm^3
• 极化性: 44.36925 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.47
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5