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

• ChemBase编号: 694499
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(CC1)Oc1ccncc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC(CC1)Oc1ccncc1)C
• InChI: InChI=1S/C18H24N4O2/c1-3-4-14-13-17(21(2)20-14)18(23)22-11-7-16(8-12-22)24-15-5-9-19-10-6-15/h5-6,9-10,13,16H,3-4,7-8,11-12H2,1-2H3
• InChIKey: IYXULHBZWQJCEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6098085
• LogD (pH = 7.4): 1.2872379
• Log P: 1.3301129
• 摩尔折射率: 103.3574 cm^3
• 极化性: 35.04178 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.24
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5