1-(2-methyl-1-benzofuran-5-carbonyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 347531
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)c2cc3cc(oc3cc2)C)CC1
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C19H21N3O2/c1-13-11-16-12-15(3-4-17(16)24-13)19(23)22-8-5-14(6-9-22)18-20-7-10-21(18)2/h3-4,7,10-12,14H,5-6,8-9H2,1-2H3
• InChIKey: CGRBIDKBUSKREE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-1-benzofuran-5-carbonyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-(2-methyl-1-benzofuran-5-carbonyl)-4-(1-methylimidazol-2-yl)piperidine
• 别名: 1-[(2-methyl-1-benzofuran-5-yl)carbonyl]-4-(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): 1.4320056
• LogD (pH = 7.4): 2.0952625
• Log P: 2.1278958
• 摩尔折射率: 93.009 cm^3
• 极化性: 35.946964 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: 1.49
• LOG S: -2.83
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 2