4-(1-ethyl-1H-imidazol-2-yl)-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidine

• ChemBase编号: 635813
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCC(CC1)c1nccn1CC
• InChI: InChI=1S/C21H25N3O3/c1-4-23-12-9-22-20(23)15-7-10-24(11-8-15)21(25)19-14(2)17-6-5-16(26-3)13-18(17)27-19/h5-6,9,12-13,15H,4,7-8,10-11H2,1-3H3
• InChIKey: JLCPKISYASIKME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-imidazol-2-yl)-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidine
• IUPAC传统名: 4-(1-ethylimidazol-2-yl)-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidine
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-1-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8783875
• LogD (pH = 7.4): 2.530093
• Log P: 2.5608938
• 摩尔折射率: 103.9898 cm^3
• 极化性: 40.313255 Å^3
• 极化表面积: 60.5 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: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.16
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 4