N-phenyl-3-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 734586
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCC(CCC(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C24H28N4O/c29-23(26-22-9-5-2-6-10-22)12-11-19-13-15-28(16-14-19)18-21-17-25-27-24(21)20-7-3-1-4-8-20/h1-10,17,19H,11-16,18H2,(H,25,27)(H,26,29)
• InChIKey: HWTCLRASUQSYOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.017738
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1125706
• LogD (pH = 7.4): 2.6153483
• Log P: 4.392485
• 摩尔折射率: 118.8876 cm^3
• 极化性: 46.30328 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.05
• LOG S: -4.9
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7