1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 766345
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)CCc1n[nH]c(n1)C)O)C
• InChI: InChI=1S/C16H28N4O2/c1-11(2)10-14(21)13-6-8-20(9-7-13)16(22)5-4-15-17-12(3)18-19-15/h11,13-14,21H,4-10H2,1-3H3,(H,17,18,19)
• InChIKey: UNJNAELZYFAUIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 3-methyl-1-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-piperidinyl}-1-butanol

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2327831
• LogD (pH = 7.4): 1.2258066
• Log P: 1.2335783
• 摩尔折射率: 87.1282 cm^3
• 极化性: 33.073463 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.24
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6