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

• ChemBase编号: 517212
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)N1CCCC(C1)O)C
• InChI: InChI=1S/C17H28N4O2/c1-3-21-16(11-13(2)18-21)17(23)19-9-6-14(7-10-19)20-8-4-5-15(22)12-20/h11,14-15,22H,3-10,12H2,1-2H3
• InChIKey: XVELTXBRBOFRHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.88596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3661466
• LogD (pH = 7.4): -1.8573117
• Log P: -0.0904538
• 摩尔折射率: 102.0054 cm^3
• 极化性: 34.459057 Å^3

Provided by Chembridge

• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.27