5-{4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 761468
• 分子式: C28H29N3O4
• 平均质量: 471.54756
• 单一同位素质量: 471.21580642
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3cc(OC)ccc3)CC1)O)cc2)C(=O)NCc1cnccc1
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCc1cccnc1
• InChI: InChI=1S/C28H29N3O4/c1-34-24-6-2-4-20(14-24)19-31-12-9-28(33,10-13-31)23-7-8-25-22(15-23)16-26(35-25)27(32)30-18-21-5-3-11-29-17-21/h2-8,11,14-17,33H,9-10,12-13,18-19H2,1H3,(H,30,32)
• InChIKey: CYLHLPOWRVFBSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[4-hydroxy-1-(3-methoxybenzyl)-4-piperidinyl]-N-(3-pyridinylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.79271
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.46244803
• LogD (pH = 7.4): 1.3761733
• Log P: 2.3835144
• 摩尔折射率: 134.4398 cm^3
• 极化性: 52.65295 Å^3
• 极化表面积: 87.83 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: 6
• 质子供体: 2
• Log P: 2.6
• LOG S: -5.45
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 6