N-(1-{1-[2-(2,4,6-trifluorophenyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide

• ChemBase编号: 491358
• 分子式: C21H23F3N4O3
• 平均质量: 436.4275296
• 单一同位素质量: 436.17222528
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2c(cc(cc2F)F)F)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)Cc1c(F)cc(cc1F)F
• InChI: InChI=1S/C21H23F3N4O3/c22-14-9-17(23)16(18(24)10-14)11-20(29)27-6-2-15(3-7-27)28-19(1-5-25-28)26-21(30)13-4-8-31-12-13/h1,5,9-10,13,15H,2-4,6-8,11-12H2,(H,26,30)
• InChIKey: BGYTYGZUAAEXMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(2,4,6-trifluorophenyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide
• IUPAC传统名: N-(2-{1-[2-(2,4,6-trifluorophenyl)acetyl]piperidin-4-yl}pyrazol-3-yl)oxolane-3-carboxamide
• 别名: N-(1-{1-[2-(2,4,6-trifluorophenyl)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): 1.376524
• LogD (pH = 7.4): 1.3765966
• Log P: 1.3765979
• 摩尔折射率: 118.1668 cm^3
• 极化性: 39.729397 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: 2.46
• LOG S: -5.55
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5