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

• ChemBase编号: 645309
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C22H27N3O2/c1-15-7-8-19-16(2)21(27-20(19)14-15)22(26)25-11-5-4-6-18(25)9-12-24-13-10-23-17(24)3/h7-8,10,13-14,18H,4-6,9,11-12H2,1-3H3
• InChIKey: RTGVGDZYRBWQMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-[(3,6-dimethyl-1-benzofuran-2-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): 2.3644202
• LogD (pH = 7.4): 3.132346
• Log P: 3.3772902
• 摩尔折射率: 106.7896 cm^3
• 极化性: 41.41031 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: 2.35
• LOG S: -3.87
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4