N-cyclopentyl-5-(4-hydroxy-1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-1-benzofuran-2-carboxamide

• ChemBase编号: 590854
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3n(c4ncccc4)ccc3)CC1)O)cc2)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1cccn1c1ccccn1)NC1CCCC1
• InChI: InChI=1S/C29H32N4O3/c34-28(31-23-6-1-2-7-23)26-19-21-18-22(10-11-25(21)36-26)29(35)12-16-32(17-13-29)20-24-8-5-15-33(24)27-9-3-4-14-30-27/h3-5,8-11,14-15,18-19,23,35H,1-2,6-7,12-13,16-17,20H2,(H,31,34)
• InChIKey: KSQQVOKCXKUPPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-(4-hydroxy-1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-1-benzofuran-2-carboxamide
• IUPAC传统名: N-cyclopentyl-5-(4-hydroxy-1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)-1-benzofuran-2-carboxamide
• 别名: N-cyclopentyl-5-(4-hydroxy-1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.834038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9687463
• LogD (pH = 7.4): 2.745223
• Log P: 3.6473916
• 摩尔折射率: 149.7206 cm^3
• 极化性: 54.49411 Å^3
• 极化表面积: 83.53 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: 6
• 质子供体: 2
• Log P: 3.42
• LOG S: -6.87
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 6