1-[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]piperidin-3-ol

• ChemBase编号: 599704
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCC(CC1)N1CCCC(C1)O
• InChI: InChI=1S/C17H28N4O2/c1-3-15-12(2)16(19-18-15)17(23)20-9-6-13(7-10-20)21-8-4-5-14(22)11-21/h13-14,22H,3-11H2,1-2H3,(H,18,19)
• InChIKey: DDWROARUDJGXAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]piperidin-3-ol
• IUPAC传统名: 1-[1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]piperidin-3-ol
• 别名: 1'-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 11.712802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6460693
• LogD (pH = 7.4): -1.1564964
• Log P: 0.64301944
• 摩尔折射率: 91.7089 cm^3
• 极化性: 34.462585 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.06
• LOG S: -2.8
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3