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

• ChemBase编号: 760882
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3cn(nc3)C)CC1)O)cc2)C(=O)NC1CCCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NC1CCCC1
• InChI: InChI=1S/C24H30N4O3/c1-27-15-17(14-25-27)16-28-10-8-24(30,9-11-28)19-6-7-21-18(12-19)13-22(31-21)23(29)26-20-4-2-3-5-20/h6-7,12-15,20,30H,2-5,8-11,16H2,1H3,(H,26,29)
• InChIKey: MGIPIFGFXIBVSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.834039
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6330448
• LogD (pH = 7.4): 1.1290532
• Log P: 1.8169469
• 摩尔折射率: 130.8375 cm^3
• 极化性: 46.6445 Å^3
• 极化表面积: 83.53 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: 6
• 质子供体: 2
• Log P: 1.8
• LOG S: -5.66
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 5