N-(3,4-dimethoxyphenyl)-5-{4-hydroxy-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide

• ChemBase编号: 602564
• 分子式: C27H30N4O5
• 平均质量: 490.5509
• 单一同位素质量: 490.22162008
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3cn(nc3)C)CC1)O)cc2)C(=O)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C27H30N4O5/c1-30-16-18(15-28-30)17-31-10-8-27(33,9-11-31)20-4-6-22-19(12-20)13-25(36-22)26(32)29-21-5-7-23(34-2)24(14-21)35-3/h4-7,12-16,33H,8-11,17H2,1-3H3,(H,29,32)
• InChIKey: ICXKUSNXXHTZKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-5-{4-hydroxy-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-5-{4-hydroxy-1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide
• 别名: N-(3,4-dimethoxyphenyl)-5-{4-hydroxy-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.51362
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.28492236
• LogD (pH = 7.4): 1.4770694
• Log P: 2.164471
• 摩尔折射率: 148.9091 cm^3
• 极化性: 52.98207 Å^3
• 极化表面积: 101.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.86
• LOG S: -5.16
• 极化表面积: 101.99 Å^2
• 可自由旋转的化学键: 5