N-{1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide

• ChemBase编号: 409475
• 分子式: C26H29FN4O2
• 平均质量: 448.5324632
• 单一同位素质量: 448.22745441
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C26H29FN4O2/c1-26(2,3)20-9-7-18(8-10-20)25(33)30-15-12-22(13-16-30)31-23(11-14-28-31)29-24(32)19-5-4-6-21(27)17-19/h4-11,14,17,22H,12-13,15-16H2,1-3H3,(H,29,32)
• InChIKey: HJIACRFVJIOLDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide
• IUPAC传统名: N-{2-[1-(4-tert-butylbenzoyl)piperidin-4-yl]pyrazol-3-yl}-3-fluorobenzamide
• 别名: N-{1-[1-(4-tert-butylbenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.07117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3778443
• LogD (pH = 7.4): 4.377913
• Log P: 4.377915
• 摩尔折射率: 139.0233 cm^3
• 极化性: 47.59926 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 3.64
• LOG S: -7.88
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5