5-(1-cyclopentyl-4-hydroxypiperidin-4-yl)-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 721194
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)C1CCCC1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)C1CCCC1)NCC1CCCO1
• InChI: InChI=1S/C24H32N2O4/c27-23(25-16-20-6-3-13-29-20)22-15-17-14-18(7-8-21(17)30-22)24(28)9-11-26(12-10-24)19-4-1-2-5-19/h7-8,14-15,19-20,28H,1-6,9-13,16H2,(H,25,27)
• InChIKey: WCQBNAPUBXLKFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclopentyl-4-hydroxypiperidin-4-yl)-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-(1-cyclopentyl-4-hydroxypiperidin-4-yl)-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-(1-cyclopentyl-4-hydroxy-4-piperidinyl)-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.807228
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2906126
• LogD (pH = 7.4): 0.027352579
• Log P: 2.0832026
• 摩尔折射率: 115.5762 cm^3
• 极化性: 45.814102 Å^3
• 极化表面积: 74.94 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: 2.28
• LOG S: -5.31
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5