N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 437022
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)CCc2ccccc2)oc2c(c1)cccc2
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1cc2c(o1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C24H28N2O2/c1-25-14-11-20(12-15-25)18-26(16-13-19-7-3-2-4-8-19)24(27)23-17-21-9-5-6-10-22(21)28-23/h2-10,17,20H,11-16,18H2,1H3
• InChIKey: VSUUVWSGQICFEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
• 别名: N-[(1-methyl-4-piperidinyl)methyl]-N-(2-phenylethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.674079
• LogD (pH = 7.4): 2.2886267
• Log P: 3.850904
• 摩尔折射率: 113.2851 cm^3
• 极化性: 44.55642 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.94
• LOG S: -3.86
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6