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

• ChemBase编号: 777406
• 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)NCc1ncccc1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)CC(c1ccccc1)C)NCc1ccccn1
• InChI: InChI=1S/C29H31N3O3/c1-21(22-7-3-2-4-8-22)20-32-15-12-29(34,13-16-32)24-10-11-26-23(17-24)18-27(35-26)28(33)31-19-25-9-5-6-14-30-25/h2-11,14,17-18,21,34H,12-13,15-16,19-20H2,1H3,(H,31,33)
• InChIKey: RRDCSEMHNJRCEV-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-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[4-hydroxy-1-(2-phenylpropyl)-4-piperidinyl]-N-(2-pyridinylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.857425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08159053
• LogD (pH = 7.4): 1.335531
• Log P: 3.2762916
• 摩尔折射率: 136.681 cm^3
• 极化性: 53.76099 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 3.41
• LOG S: -6.78
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 7