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

• ChemBase编号: 768757
• 分子式: C22H27FN4O3
• 平均质量: 414.4731832
• 单一同位素质量: 414.20671896
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCc2ccc(F)cc2)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)CCc1ccc(cc1)F
• InChI: InChI=1S/C22H27FN4O3/c23-18-4-1-16(2-5-18)3-6-21(28)26-12-8-19(9-13-26)27-20(7-11-24-27)25-22(29)17-10-14-30-15-17/h1-2,4-5,7,11,17,19H,3,6,8-10,12-15H2,(H,25,29)
• InChIKey: VJRIHVVJOHXQRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide
• IUPAC传统名: N-(2-{1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl}pyrazol-3-yl)oxolane-3-carboxamide
• 别名: N-(1-{1-[3-(4-fluorophenyl)propanoyl]-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): 1.5356886
• LogD (pH = 7.4): 1.5357614
• Log P: 1.5357627
• 摩尔折射率: 122.335 cm^3
• 极化性: 42.02799 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -5.36
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6