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

• ChemBase编号: 664665
• 分子式: C15H26N4O3
• 平均质量: 310.39194
• 单一同位素质量: 310.20049071
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C15H26N4O3/c1-12-16-13(18-17-12)4-5-14(21)19-8-3-6-15(10-19,11-20)7-9-22-2/h20H,3-11H2,1-2H3,(H,16,17,18)
• InChIKey: SXKWPRFUWQMNRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: {3-(2-methoxyethyl)-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: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23245788
• LogD (pH = 7.4): -0.23943385
• Log P: -0.2316621
• 摩尔折射率: 84.5608 cm^3
• 极化性: 31.96131 Å^3
• 极化表面积: 91.34 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: 5
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.06
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 7