2-(furan-2-yl)-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methyl)-2-oxoacetamide

• ChemBase编号: 789818
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: C(=O)(C(=O)NCC1CCN(Cc2c(nc[nH]2)C)CC1)c1occc1
• Canonical SMILES: O=C(C(=O)c1ccco1)NCC1CCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H22N4O3/c1-12-14(20-11-19-12)10-21-6-4-13(5-7-21)9-18-17(23)16(22)15-3-2-8-24-15/h2-3,8,11,13H,4-7,9-10H2,1H3,(H,18,23)(H,19,20)
• InChIKey: ITGNEZVQYJIXSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methyl)-2-oxoacetamide
• IUPAC传统名: 2-(furan-2-yl)-N-({1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}methyl)-2-oxoacetamide
• 别名: 2-(2-furyl)-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methyl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.38545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9245319
• LogD (pH = 7.4): -0.24659696
• Log P: 0.11224884
• 摩尔折射率: 89.671 cm^3
• 极化性: 34.03775 Å^3
• 极化表面积: 91.23 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: 5
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.76
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 6