1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 578633
• 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)(c2cnccc2)O)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C18H24N4O2/c1-3-9-22-14(2)16(13-20-22)17(23)21-10-6-18(24,7-11-21)15-5-4-8-19-12-15/h4-5,8,12-13,24H,3,6-7,9-11H2,1-2H3
• InChIKey: XXOBOYKITZEESD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-(5-methyl-1-propylpyrazole-4-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-(3-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.78553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47209466
• LogD (pH = 7.4): 0.5258768
• Log P: 0.52661896
• 摩尔折射率: 104.3251 cm^3
• 极化性: 34.982197 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.05
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4