3-({[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy}methyl)pyridine

• ChemBase编号: 478735
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC(CC1)OCc1cccnc1)C
• InChI: InChI=1S/C19H26N4O2/c1-3-5-16-12-18(22(2)21-16)19(24)23-10-7-17(8-11-23)25-14-15-6-4-9-20-13-15/h4,6,9,12-13,17H,3,5,7-8,10-11,14H2,1-2H3
• InChIKey: VIQLCXSZFRCLHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3033223
• LogD (pH = 7.4): 1.3627344
• Log P: 1.3635609
• 摩尔折射率: 108.4613 cm^3
• 极化性: 36.892117 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.45
• LOG S: -0.78
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6