5-[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 426530
• 分子式: C29H31N3O3
• 平均质量: 469.57474
• 单一同位素质量: 469.23654187
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC(c3ccccc3)C)CC1)O)cc2)C(=O)NCc1ccncc1
• Canonical SMILES: CC(c1ccccc1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCc1ccncc1
• InChI: InChI=1S/C29H31N3O3/c1-21(23-5-3-2-4-6-23)20-32-15-11-29(34,12-16-32)25-7-8-26-24(17-25)18-27(35-26)28(33)31-19-22-9-13-30-14-10-22/h2-10,13-14,17-18,21,34H,11-12,15-16,19-20H2,1H3,(H,31,33)
• InChIKey: JCONUNUAAJKBNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[4-hydroxy-1-(2-phenylpropyl)-4-piperidinyl]-N-(4-pyridinylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 3.41
• LOG S: -6.3

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.799888
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25478092
• LogD (pH = 7.4): 1.2526621
• Log P: 3.1948197
• 摩尔折射率: 137.2032 cm^3
• 极化性: 53.75987 Å^3
• 极化表面积: 78.6 Å^2