3,5-dimethyl-2-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 397062
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(c([nH]cc(c1=O)C)CN1C(CCn2nccc2)CCCC1)C
• Canonical SMILES: O=c1c(C)c[nH]c(c1C)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C18H26N4O/c1-14-12-19-17(15(2)18(14)23)13-21-9-4-3-6-16(21)7-11-22-10-5-8-20-22/h5,8,10,12,16H,3-4,6-7,9,11,13H2,1-2H3,(H,19,23)
• InChIKey: YDNQYXJLHXIMTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3,5-dimethyl-2-({2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-1H-pyridin-4-one
• 别名: 3,5-dimethyl-2-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}methyl)-4(1H)-pyridinone

理论计算性质

JChem

• 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
• Acid pKa: 13.83767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.60282034
• LogD (pH = 7.4): 1.1681241
• Log P: 2.1284359
• 摩尔折射率: 105.0902 cm^3
• 极化性: 35.47413 Å^3

Provided by Chembridge

• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.24