1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-N-methylpiperidine-2-carboxamide

• ChemBase编号: 327532
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1C(C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C18H24N2O2/c1-12-7-8-16-14(10-12)13(2)17(22-16)11-20-9-5-4-6-15(20)18(21)19-3/h7-8,10,15H,4-6,9,11H2,1-3H3,(H,19,21)
• InChIKey: JCFXFFGENBCOCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-N-methylpiperidine-2-carboxamide
• 别名: 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.504939
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.57829815
• LogD (pH = 7.4): 2.3331902
• Log P: 2.977649
• 摩尔折射率: 88.0925 cm^3
• 极化性: 34.980747 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.54
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 3