5-{4-hydroxy-1-[(4-methylphenyl)methyl]piperidin-4-yl}-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 588547
• 分子式: C27H28N2O3S
• 平均质量: 460.58782
• 单一同位素质量: 460.18206377
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)Cc1ccc(cc1)C)O)cc2)C(=O)NCc1sccc1
• Canonical SMILES: Cc1ccc(cc1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCc1cccs1
• InChI: InChI=1S/C27H28N2O3S/c1-19-4-6-20(7-5-19)18-29-12-10-27(31,11-13-29)22-8-9-24-21(15-22)16-25(32-24)26(30)28-17-23-3-2-14-33-23/h2-9,14-16,31H,10-13,17-18H2,1H3,(H,28,30)
• InChIKey: AQDRYFINYWTCQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-hydroxy-1-[(4-methylphenyl)methyl]piperidin-4-yl}-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{4-hydroxy-1-[(4-methylphenyl)methyl]piperidin-4-yl}-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[4-hydroxy-1-(4-methylbenzyl)-4-piperidinyl]-N-(2-thienylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.772216
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1341858
• LogD (pH = 7.4): 2.828095
• Log P: 4.1851606
• 摩尔折射率: 132.0646 cm^3
• 极化性: 51.451183 Å^3
• 极化表面积: 65.71 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: 2
• Log P: 4.33
• LOG S: -6.88
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6