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

• ChemBase编号: 330490
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(nc(cc1C)C)c1c(CN2C(CCNC(=O)C)CCCC2)cccc1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1ccccc1n1nc(cc1C)C
• InChI: InChI=1S/C21H30N4O/c1-16-14-17(2)25(23-16)21-10-5-4-8-19(21)15-24-13-7-6-9-20(24)11-12-22-18(3)26/h4-5,8,10,14,20H,6-7,9,11-13,15H2,1-3H3,(H,22,26)
• InChIKey: QODQVXXWEWOVLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.784432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9512931
• LogD (pH = 7.4): 0.5601858
• Log P: 2.3233483
• 摩尔折射率: 106.7748 cm^3
• 极化性: 41.364513 Å^3
• 极化表面积: 50.16 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: 2.56
• LOG S: -3.97
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6