N-[(1-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)methyl]acetamide

• ChemBase编号: 718951
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c(n2nccc2)c(cc(c1)C)C)CN1CCC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)Cc1cc(C)cc(c1n1cccn1)C
• InChI: InChI=1S/C20H28N4O/c1-15-11-16(2)20(24-8-4-7-22-24)19(12-15)14-23-9-5-18(6-10-23)13-21-17(3)25/h4,7-8,11-12,18H,5-6,9-10,13-14H2,1-3H3,(H,21,25)
• InChIKey: WIUSDKHXELCWAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)methyl]acetamide
• 别名: N-({1-[3,5-dimethyl-2-(1H-pyrazol-1-yl)benzyl]piperidin-4-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.72589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7486151
• LogD (pH = 7.4): 0.7723565
• Log P: 2.517929
• 摩尔折射率: 102.6884 cm^3
• 极化性: 39.521736 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.45
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5