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

• ChemBase编号: 610962
• 分子式: C15H23ClN4O2
• 平均质量: 326.82172
• 单一同位素质量: 326.15095368
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C15H23ClN4O2/c1-18-10-13(16)14(17-18)15(22)20-6-2-11(3-7-20)19-8-4-12(21)5-9-19/h10-12,21H,2-9H2,1H3
• InChIKey: XEXACHXYFXGMAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1353354
• LogD (pH = 7.4): -1.5145838
• Log P: 0.033859022
• 摩尔折射率: 97.4414 cm^3
• 极化性: 32.822636 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.37
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 2