5-[1-(1-benzothiophen-2-ylmethyl)-4-hydroxypiperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 860444
• 分子式: C29H27N3O3S
• 平均质量: 497.60798
• 单一同位素质量: 497.17731274
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3sc4c(c3)cccc4)CC1)O)cc2)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1cc2c(s1)cccc2)NCc1cccnc1
• InChI: InChI=1S/C29H27N3O3S/c33-28(31-18-20-4-3-11-30-17-20)26-16-22-14-23(7-8-25(22)35-26)29(34)9-12-32(13-10-29)19-24-15-21-5-1-2-6-27(21)36-24/h1-8,11,14-17,34H,9-10,12-13,18-19H2,(H,31,33)
• InChIKey: BERBSHXPXPNZOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1-benzothiophen-2-ylmethyl)-4-hydroxypiperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-[1-(1-benzothiophen-2-ylmethyl)-4-hydroxypiperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(1-benzothien-2-ylmethyl)-4-hydroxy-4-piperidinyl]-N-(3-pyridinylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.792716
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.29456988
• LogD (pH = 7.4): 1.9758252
• Log P: 3.5496497
• 摩尔折射率: 141.1008 cm^3
• 极化性: 56.316673 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 3.72
• LOG S: -6.81
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6