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

• ChemBase编号: 549961
• 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(Cn2c(ncc2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C21H25N3O3/c1-14-18-5-4-17(26-3)12-19(18)27-20(14)21(25)23-9-6-16(7-10-23)13-24-11-8-22-15(24)2/h4-5,8,11-12,16H,6-7,9-10,13H2,1-3H3
• InChIKey: IRWDGRYKAPUEHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1922078
• LogD (pH = 7.4): 1.9605724
• Log P: 2.204867
• 摩尔折射率: 103.784 cm^3
• 极化性: 40.23753 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: 1.24
• LOG S: -2.94
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 4