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

• ChemBase编号: 648009
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)N2CC(OCc3cnccc3)CCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C18H24N4O2/c1-2-5-15-10-17(21-20-15)18(23)22-9-4-7-16(12-22)24-13-14-6-3-8-19-11-14/h3,6,8,10-11,16H,2,4-5,7,9,12-13H2,1H3,(H,20,21)
• InChIKey: HJYGUABKTLLCIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.7667465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6369948
• LogD (pH = 7.4): 1.694644
• Log P: 1.6972878
• 摩尔折射率: 93.0245 cm^3
• 极化性: 35.13342 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 0.53
• LOG S: -0.75
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6