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

• ChemBase编号: 640013
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ccc(cc2)F)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H23FN4O3/c21-16-3-1-14(2-4-16)20(27)24-10-6-17(7-11-24)25-18(5-9-22-25)23-19(26)15-8-12-28-13-15/h1-5,9,15,17H,6-8,10-13H2,(H,23,26)
• InChIKey: CVPWWDKCSIOQAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(4-fluorobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC传统名: N-{2-[1-(4-fluorobenzoyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• 别名: N-{1-[1-(4-fluorobenzoyl)-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): 1.1109546
• LogD (pH = 7.4): 1.1110274
• Log P: 1.1110287
• 摩尔折射率: 113.6826 cm^3
• 极化性: 38.158466 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -5.26
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4