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

• ChemBase编号: 715584
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(c(nn(c1C)CC)C)C(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1CCC(CC1)N1CCCC(C1)O)C
• InChI: InChI=1S/C18H30N4O2/c1-4-22-14(3)17(13(2)19-22)18(24)20-10-7-15(8-11-20)21-9-5-6-16(23)12-21/h15-16,23H,4-12H2,1-3H3
• InChIKey: XBGVPDYCUXLZAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0634313
• LogD (pH = 7.4): -1.5239934
• Log P: 0.1891064
• 摩尔折射率: 107.2776 cm^3
• 极化性: 36.217945 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.99
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3