2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 857347
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: c1(C2CN(C(=O)Cc3c4c(oc3)cc(c(c4)Cl)C)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)Cc1coc2c1cc(Cl)c(c2)C
• InChI: InChI=1S/C20H22ClN3O2/c1-13-8-18-16(10-17(13)21)15(12-26-18)9-19(25)24-6-3-4-14(11-24)20-22-5-7-23(20)2/h5,7-8,10,12,14H,3-4,6,9,11H2,1-2H3
• InChIKey: CTHNCZWPRDAQGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4994895
• LogD (pH = 7.4): 3.1510887
• Log P: 3.1818736
• 摩尔折射率: 101.6027 cm^3
• 极化性: 39.868202 Å^3
• 极化表面积: 51.27 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: 0
• Log P: 3.14
• LOG S: -4.59
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3