N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide

• ChemBase编号: 444403
• 分子式: C27H36N2O3
• 平均质量: 436.58634
• 单一同位素质量: 436.27259302
• SMILES: C(=O)(C1Oc2c(C1)cccc2)N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)C1Cc2c(O1)cccc2)CC(C)C
• InChI: InChI=1S/C27H36N2O3/c1-20(2)17-29(27(30)26-16-22-8-4-7-11-25(22)32-26)18-21-12-14-28(15-13-21)19-23-9-5-6-10-24(23)31-3/h4-11,20-21,26H,12-19H2,1-3H3
• InChIKey: WUDJIRMOJYPNGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-2,3-dihydro-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.690078
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6906197
• LogD (pH = 7.4): 3.4553707
• Log P: 4.484324
• 摩尔折射率: 128.3654 cm^3
• 极化性: 50.179985 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.98
• LOG S: -3.81
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6