3-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-2-yl}pyridine

• ChemBase编号: 404898
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: c1(c(n(nc1)CCC)C)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C18H26N4/c1-3-10-22-15(2)17(13-20-22)14-21-11-5-4-8-18(21)16-7-6-9-19-12-16/h6-7,9,12-13,18H,3-5,8,10-11,14H2,1-2H3
• InChIKey: BWJDZGFURVAMBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-2-yl}pyridine
• IUPAC传统名: 3-{1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-2-yl}pyridine
• 别名: 3-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-2-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3595369
• LogD (pH = 7.4): 2.1251612
• Log P: 2.8383281
• 摩尔折射率: 102.1943 cm^3
• 极化性: 34.89131 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 2.17
• LOG S: -0.92
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5