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

• ChemBase编号: 512448
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC(CCn2c(ncc2)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C22H27N3O2/c1-15-4-5-19-16(2)21(27-20(19)14-15)22(26)25-11-7-18(8-12-25)6-10-24-13-9-23-17(24)3/h4-5,9,13-14,18H,6-8,10-12H2,1-3H3
• InChIKey: FHQBMFQPUVAWIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-[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): 2.2296617
• LogD (pH = 7.4): 2.9974976
• Log P: 3.2425745
• 摩尔折射率: 107.04 cm^3
• 极化性: 41.329468 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: 2.05
• LOG S: -3.62
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4