1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 780085
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C15H24N4O2/c1-3-7-15(11-20)8-4-9-19(10-15)14(21)6-5-13-16-12(2)17-18-13/h3,20H,1,4-11H2,2H3,(H,16,17,18)
• InChIKey: XQWMLAJDEHRKIT-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]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: {3-allyl-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-piperidinyl}methanol

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): 0.7633945
• LogD (pH = 7.4): 0.7564193
• Log P: 0.7641911
• 摩尔折射率: 82.526 cm^3
• 极化性: 30.992168 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: 0.36
• LOG S: -1.64
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6