1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 749147
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: n1cnn(c1)CCCC(=O)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)CCCn1ncnc1)CC(C)C
• InChI: InChI=1S/C16H28N4O2/c1-13(2)10-15(21)14-5-8-19(9-6-14)16(22)4-3-7-20-12-17-11-18-20/h11-15,21H,3-10H2,1-2H3
• InChIKey: GORQKEYBNUVEKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 3-methyl-1-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-4-piperidinyl}-1-butanol

理论计算性质

JChem

• Acid pKa: 14.93864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80775326
• LogD (pH = 7.4): 0.80799544
• Log P: 0.80799854
• 摩尔折射率: 97.9248 cm^3
• 极化性: 33.15137 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.1
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7