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

• ChemBase编号: 478300
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1([nH]nc(c1)C)CN1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-18-14-23(27-26-18)17-28-13-5-6-19(16-28)15-25-24(29)22-11-9-21(10-12-22)20-7-3-2-4-8-20/h2-4,7-12,14,19H,5-6,13,15-17H2,1H3,(H,25,29)(H,26,27)
• InChIKey: YOXKTMNEUASKMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0897434
• LogD (pH = 7.4): 2.804618
• Log P: 3.3037796
• 摩尔折射率: 118.1086 cm^3
• 极化性: 46.00206 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.58
• LOG S: -5.59
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6