N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-2,3-dihydro-1-benzofuran-2-carboxamide

• ChemBase编号: 385094
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• 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/C24H30N2O2/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/h2-10,20,23H,11-18H2,1H3
• InChIKey: LZOLMYDQVIIPSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
• 别名: N-[(1-methyl-4-piperidinyl)methyl]-N-(2-phenylethyl)-2,3-dihydro-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.689431
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.50952834
• LogD (pH = 7.4): 2.124076
• Log P: 3.6863534
• 摩尔折射率: 112.913 cm^3
• 极化性: 43.99077 Å^3
• 极化表面积: 32.78 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: 3.91
• LOG S: -3.82
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6