N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 405584
• 分子式: C24H29FN2O3
• 平均质量: 412.4970632
• 单一同位素质量: 412.21622102
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1coc2c1C(=O)CCC2)C
• InChI: InChI=1S/C24H29FN2O3/c1-26(24(29)20-16-30-22-4-2-3-21(28)23(20)22)15-18-10-13-27(14-11-18)12-9-17-5-7-19(25)8-6-17/h5-8,16,18H,2-4,9-15H2,1H3
• InChIKey: DVFRAZPJTYWSSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.03835
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.44932297
• LogD (pH = 7.4): 2.2228847
• Log P: 3.1266994
• 摩尔折射率: 115.5965 cm^3
• 极化性: 43.285675 Å^3
• 极化表面积: 53.76 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: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.77
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6