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

• ChemBase编号: 831534
• 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(Cc3sccc3)CC1)O)cc2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1cccs1)NCc1ccccn1
• InChI: InChI=1S/C25H25N3O3S/c29-24(27-16-20-4-1-2-10-26-20)23-15-18-14-19(6-7-22(18)31-23)25(30)8-11-28(12-9-25)17-21-5-3-13-32-21/h1-7,10,13-15,30H,8-9,11-12,16-17H2,(H,27,29)
• InChIKey: HLYZFTQPUDVXON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.857323
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4794678
• LogD (pH = 7.4): 1.2548484
• Log P: 2.535539
• 摩尔折射率: 124.3443 cm^3
• 极化性: 48.783127 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: -5.99
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6