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

• ChemBase编号: 784951
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C20H23N3O3/c1-13-16-5-4-15(25-3)12-17(16)26-18(13)20(24)23-9-6-14(7-10-23)19-21-8-11-22(19)2/h4-5,8,11-12,14H,6-7,9-10H2,1-3H3
• InChIKey: JOUYYGIODPZWMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5081958
• LogD (pH = 7.4): 2.1714523
• Log P: 2.2040858
• 摩尔折射率: 99.2412 cm^3
• 极化性: 38.472507 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.6
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 3