1-[2-({[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)amino)ethyl]piperidin-2-one

• ChemBase编号: 374037
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN(CCN1C(=O)CCCC1)C
• Canonical SMILES: COc1ccc(c(c1)CN(CCN1CCCCC1=O)C)n1cccn1
• InChI: InChI=1S/C19H26N4O2/c1-21(12-13-22-10-4-3-6-19(22)24)15-16-14-17(25-2)7-8-18(16)23-11-5-9-20-23/h5,7-9,11,14H,3-4,6,10,12-13,15H2,1-2H3
• InChIKey: PRFVVUMJHGCCJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)amino)ethyl]piperidin-2-one
• IUPAC传统名: 1-[2-({[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}(methyl)amino)ethyl]piperidin-2-one
• 别名: 1-{2-[[5-methoxy-2-(1H-pyrazol-1-yl)benzyl](methyl)amino]ethyl}piperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.72958064
• LogD (pH = 7.4): 1.0370159
• Log P: 1.7599003
• 摩尔折射率: 99.2122 cm^3
• 极化性: 38.49725 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.53
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7