1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one

• ChemBase编号: 394556
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c12c(c(co1)CC(=O)N1CC(c3ncc[nH]3)CCC1)c(cc(c2C)C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C21H25N3O2/c1-13-9-14(2)19-17(12-26-20(19)15(13)3)10-18(25)24-8-4-5-16(11-24)21-22-6-7-23-21/h6-7,9,12,16H,4-5,8,10-11H2,1-3H3,(H,22,23)
• InChIKey: XXGSJGJLINBYAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone
• 别名: 3-(1H-imidazol-2-yl)-1-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 12.868152
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6249743
• LogD (pH = 7.4): 3.338269
• Log P: 3.3809955
• 摩尔折射率: 101.9836 cm^3
• 极化性: 39.77377 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.51
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3