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

• ChemBase编号: 835585
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: N1(C(=O)CCCn2ncnc2)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C15H24N4O2/c1-2-6-15(11-20)7-4-8-18(10-15)14(21)5-3-9-19-13-16-12-17-19/h2,12-13,20H,1,3-11H2
• InChIKey: XBJPKEMCAGPABJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: {3-allyl-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25612542
• LogD (pH = 7.4): 0.2563679
• Log P: 0.256371
• 摩尔折射率: 93.3226 cm^3
• 极化性: 31.06994 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: 0.19
• LOG S: -2.81
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7