N-{1-[4-(3-phenylpiperidine-1-carbonyl)phenyl]-1H-pyrazol-4-yl}acetamide

• ChemBase编号: 393684
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: n1(ncc(c1)NC(=O)C)c1ccc(C(=O)N2CC(c3ccccc3)CCC2)cc1
• Canonical SMILES: CC(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C23H24N4O2/c1-17(28)25-21-14-24-27(16-21)22-11-9-19(10-12-22)23(29)26-13-5-8-20(15-26)18-6-3-2-4-7-18/h2-4,6-7,9-12,14,16,20H,5,8,13,15H2,1H3,(H,25,28)
• InChIKey: XJEITZVBGWIPHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3-phenylpiperidine-1-carbonyl)phenyl]-1H-pyrazol-4-yl}acetamide
• IUPAC传统名: N-{1-[4-(3-phenylpiperidine-1-carbonyl)phenyl]pyrazol-4-yl}acetamide
• 别名: N-(1-{4-[(3-phenyl-1-piperidinyl)carbonyl]phenyl}-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.886101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9439008
• LogD (pH = 7.4): 2.9438965
• Log P: 2.9439101
• 摩尔折射率: 114.8631 cm^3
• 极化性: 43.191334 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -6.59
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4