1-(2-methyl-1-benzofuran-7-carbonyl)-3-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 497946
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C)CCC2)c2oc(cc2ccc1)C
• Canonical SMILES: Cc1cc2c(o1)c(ccc2)C(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C19H21N3O2/c1-13-11-14-5-3-7-16(17(14)24-13)19(23)22-9-4-6-15(12-22)18-20-8-10-21(18)2/h3,5,7-8,10-11,15H,4,6,9,12H2,1-2H3
• InChIKey: IVVYRTZEZGZNHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-1-benzofuran-7-carbonyl)-3-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-(2-methyl-1-benzofuran-7-carbonyl)-3-(1-methylimidazol-2-yl)piperidine
• 别名: 1-[(2-methyl-1-benzofuran-7-yl)carbonyl]-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): 1.6014215
• LogD (pH = 7.4): 2.2530189
• Log P: 2.2838035
• 摩尔折射率: 92.855 cm^3
• 极化性: 35.9519 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.87
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 2