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

• ChemBase编号: 639118
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)N2CCC(CC2)Oc2cnccc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCC(CC1)Oc1cccnc1)C
• InChI: InChI=1S/C18H24N4O2/c1-3-9-22-13-17(14(2)20-22)18(23)21-10-6-15(7-11-21)24-16-5-4-8-19-12-16/h4-5,8,12-13,15H,3,6-7,9-11H2,1-2H3
• InChIKey: OFAAXNOAWTWYCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.1443377
• 摩尔折射率: 103.5246 cm^3
• 极化性: 35.043808 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0759625
• LogD (pH = 7.4): 1.1433883

Provided by Chembridge

• Log P: 1.46
• LOG S: -2.84
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0