5-[4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 693139
• 分子式: C25H25N3O3S
• 平均质量: 447.5493
• 单一同位素质量: 447.16166268
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3cscc3)CC1)O)cc2)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1cscc1)NCc1cccnc1
• InChI: InChI=1S/C25H25N3O3S/c29-24(27-15-18-2-1-8-26-14-18)23-13-20-12-21(3-4-22(20)31-23)25(30)6-9-28(10-7-25)16-19-5-11-32-17-19/h1-5,8,11-14,17,30H,6-7,9-10,15-16H2,(H,27,29)
• InChIKey: WXRUHXFVLKNFQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.792711
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5712579
• LogD (pH = 7.4): 1.2613295
• Log P: 2.3216276
• 摩尔折射率: 125.0824 cm^3
• 极化性: 48.779633 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: 2.33
• LOG S: -5.55
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6