N-(1-{1-[2-(naphthalen-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide

• ChemBase编号: 423259
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2c3c(ccc2)cccc3)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H28N4O3/c30-24(16-19-6-3-5-18-4-1-2-7-22(18)19)28-13-9-21(10-14-28)29-23(8-12-26-29)27-25(31)20-11-15-32-17-20/h1-8,12,20-21H,9-11,13-17H2,(H,27,31)
• InChIKey: QEHKXZPTUKLXJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(naphthalen-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide
• IUPAC传统名: N-(2-{1-[2-(naphthalen-1-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)oxolane-3-carboxamide
• 别名: N-(1-{1-[2-(1-naphthyl)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.384283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9378949
• LogD (pH = 7.4): 1.9379675
• Log P: 1.9379689
• 摩尔折射率: 133.9678 cm^3
• 极化性: 47.968555 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 3.21
• LOG S: -5.77
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5