4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]butan-1-one

• ChemBase编号: 731815
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C19H32N4O2/c1-15-14-16(2)23(20-15)9-3-4-19(25)22-10-5-17(6-11-22)21-12-7-18(24)8-13-21/h14,17-18,24H,3-13H2,1-2H3
• InChIKey: SPMIZYWZHJYIBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]butan-1-one
• 别名: 1'-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5161107
• LogD (pH = 7.4): -1.9531341
• Log P: -0.27903014
• 摩尔折射率: 111.0326 cm^3
• 极化性: 38.3434 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.49
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5