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

• ChemBase编号: 571475
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(cn(nc1C)c1ccccc1)CN1CC(CCC(=O)N)CCC1
• Canonical SMILES: NC(=O)CCC1CCCN(C1)Cc1cn(nc1C)c1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-15-17(14-23(21-15)18-7-3-2-4-8-18)13-22-11-5-6-16(12-22)9-10-19(20)24/h2-4,7-8,14,16H,5-6,9-13H2,1H3,(H2,20,24)
• InChIKey: FMXWTHJZHDSLGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.066353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.804041
• LogD (pH = 7.4): 0.93857175
• Log P: 2.1091232
• 摩尔折射率: 96.8571 cm^3
• 极化性: 37.754738 Å^3
• 极化表面积: 64.15 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: 1
• Log P: 1.78
• LOG S: -3.1
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6