1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 541151
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c1(c(c2c(o1)cccc2)C)CN1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: Cn1ccnc1C1CCCN(C1)Cc1oc2c(c1C)cccc2
• InChI: InChI=1S/C19H23N3O/c1-14-16-7-3-4-8-17(16)23-18(14)13-22-10-5-6-15(12-22)19-20-9-11-21(19)2/h3-4,7-9,11,15H,5-6,10,12-13H2,1-2H3
• InChIKey: CDJHLZGUQUMXRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.91
• LOG S: -2.93
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 92.2949 cm^3
• 极化性: 36.432804 Å^3
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.73828727
• LogD (pH = 7.4): 1.0940777
• Log P: 3.161069