5-(4-hydroxy-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 502362
• 分子式: C30H31N3O4
• 平均质量: 497.58484
• 单一同位素质量: 497.23145649
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(OCC=C)cccc3)CC1)O)cc2)C(=O)NCc1ncccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C30H31N3O4/c1-2-17-36-26-9-4-3-7-22(26)21-33-15-12-30(35,13-16-33)24-10-11-27-23(18-24)19-28(37-27)29(34)32-20-25-8-5-6-14-31-25/h2-11,14,18-19,35H,1,12-13,15-17,20-21H2,(H,32,34)
• InChIKey: WWSMTXBRUHIJJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-hydroxy-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-(4-hydroxy-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-{1-[2-(allyloxy)benzyl]-4-hydroxy-4-piperidinyl}-N-(2-pyridinylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.857306
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.545431
• LogD (pH = 7.4): 2.3372927
• Log P: 3.1962361
• 摩尔折射率: 143.0803 cm^3
• 极化性: 56.101753 Å^3
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.38
• LOG S: -6.34
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 9