2-{[(1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase编号: 520419
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCC(CC1)OCc1ncccc1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCC(CC1)OCc1ccccn1)C
• InChI: InChI=1S/C19H26N4O/c1-3-10-23-14-17(16(2)21-23)13-22-11-7-19(8-12-22)24-15-18-6-4-5-9-20-18/h3-6,9,14,19H,1,7-8,10-13,15H2,2H3
• InChIKey: GLJFQCZUXRPCIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 2-[({1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.93545514
• LogD (pH = 7.4): 0.8438563
• Log P: 1.7545813
• 摩尔折射率: 107.6673 cm^3
• 极化性: 37.253067 Å^3
• 极化表面积: 43.18 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: 1.73
• LOG S: -0.75
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7