3-(furan-2-yl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 465081
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(C(=O)C2CN(C(=O)CCc3occc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CCc1ccco1
• InChI: InChI=1S/C17H21N3O3/c1-19-10-8-18-17(19)16(22)13-4-2-9-20(12-13)15(21)7-6-14-5-3-11-23-14/h3,5,8,10-11,13H,2,4,6-7,9,12H2,1H3
• InChIKey: JIDMOALREWVXAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(furan-2-yl)-1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]propan-1-one
• 别名: {1-[3-(2-furyl)propanoyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.694251
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0501283
• LogD (pH = 7.4): 1.0661112
• Log P: 1.0663196
• 摩尔折射率: 85.5008 cm^3
• 极化性: 32.51232 Å^3
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.43
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 5