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

• ChemBase编号: 748945
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3cocc3)CC1)O)cc2)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1cocc1)NC1CCCC1
• InChI: InChI=1S/C24H28N2O4/c27-23(25-20-3-1-2-4-20)22-14-18-13-19(5-6-21(18)30-22)24(28)8-10-26(11-9-24)15-17-7-12-29-16-17/h5-7,12-14,16,20,28H,1-4,8-11,15H2,(H,25,27)
• InChIKey: NLXVOVJDSJKPQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-[1-(furan-3-ylmethyl)-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide
• IUPAC传统名: N-cyclopentyl-5-[1-(furan-3-ylmethyl)-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide
• 别名: N-cyclopentyl-5-[1-(3-furylmethyl)-4-hydroxy-4-piperidinyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.834039
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.026008349
• LogD (pH = 7.4): 1.7457452
• Log P: 2.5293322
• 摩尔折射率: 114.4475 cm^3
• 极化性: 44.939106 Å^3
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.86
• LOG S: -5.03
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 5