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

• ChemBase编号: 787818
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: n1[nH]c(c(c1C)C)CCCN1C(c2cnccc2)CCCC1
• Canonical SMILES: Cc1n[nH]c(c1C)CCCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C18H26N4/c1-14-15(2)20-21-17(14)8-6-12-22-11-4-3-9-18(22)16-7-5-10-19-13-16/h5,7,10,13,18H,3-4,6,8-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: BNNFWJNVWXBBIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.4582
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40546113
• LogD (pH = 7.4): 1.2076532
• Log P: 2.7778757
• 摩尔折射率: 91.5762 cm^3
• 极化性: 34.81609 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.23
• LOG S: -3.85
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5