N-{1-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide

• ChemBase编号: 530583
• 分子式: C21H25FN4O4
• 平均质量: 416.4460032
• 单一同位素质量: 416.18598352
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(c(cc2)OC)F)CC1)NC(=O)C1COCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCC(CC1)n1nccc1NC(=O)C1COCC1
• InChI: InChI=1S/C21H25FN4O4/c1-29-18-3-2-14(12-17(18)22)21(28)25-9-5-16(6-10-25)26-19(4-8-23-26)24-20(27)15-7-11-30-13-15/h2-4,8,12,15-16H,5-7,9-11,13H2,1H3,(H,24,27)
• InChIKey: BCXMWCVEBNLFHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.384283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9532833
• LogD (pH = 7.4): 0.953356
• Log P: 0.9533574
• 摩尔折射率: 120.1458 cm^3
• 极化性: 40.70836 Å^3
• 极化表面积: 85.69 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: 1
• Log P: 0.32
• LOG S: -5.1
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4