1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-3-(4H-1,2,4-triazol-4-yl)propan-1-one

• ChemBase编号: 349765
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(C(=O)CCn2cnnc2)CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCn1cnnc1)CC=C(C)C
• InChI: InChI=1S/C16H26N4O2/c1-14(2)4-7-16(11-21)6-3-8-20(10-16)15(22)5-9-19-12-17-18-13-19/h4,12-13,21H,3,5-11H2,1-2H3
• InChIKey: VREKMRKEPUYAHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-3-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
• 别名: {3-(3-methyl-2-buten-1-yl)-1-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 8.4431516E-4
• LogD (pH = 7.4): 0.0011165405
• Log P: 0.001120022
• 摩尔折射率: 88.5133 cm^3
• 极化性: 32.915173 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 1.05
• LOG S: -2.33
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6