1-(2-methyl-1-benzofuran-5-carbonyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 533669
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)c1cc2cc(oc2cc1)C
• Canonical SMILES: Cc1cc2c(o1)ccc(c2)C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C21H25N3O2/c1-15-13-18-14-17(6-7-20(18)26-15)21(25)24-10-4-3-5-19(24)8-11-23-12-9-22-16(23)2/h6-7,9,12-14,19H,3-5,8,10-11H2,1-2H3
• InChIKey: YIISWSFGPMYJRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-1-benzofuran-5-carbonyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(2-methyl-1-benzofuran-5-carbonyl)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-[(2-methyl-1-benzofuran-5-yl)carbonyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6171374
• LogD (pH = 7.4): 2.3850632
• Log P: 2.6300075
• 摩尔折射率: 101.9794 cm^3
• 极化性: 39.636944 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.68
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4