N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 684883
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1([nH]nc(c1)CNC(=O)CC1CCN(CC1)C(C)C)c1ccccc1
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)NCc1cc([nH]n1)c1ccccc1)C
• InChI: InChI=1S/C20H28N4O/c1-15(2)24-10-8-16(9-11-24)12-20(25)21-14-18-13-19(23-22-18)17-6-4-3-5-7-17/h3-7,13,15-16H,8-12,14H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: UKJVDBVYHSKQHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-(1-isopropylpiperidin-4-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.519962
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0153846
• LogD (pH = 7.4): 0.39477012
• Log P: 2.3193536
• 摩尔折射率: 101.6229 cm^3
• 极化性: 40.369488 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: 2.66
• LOG S: -3.96
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6