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

• ChemBase编号: 501974
• 分子式: C22H22ClFN4O
• 平均质量: 412.8876832
• 单一同位素质量: 412.14661724
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(Cl)cc1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C22H22ClFN4O/c23-18-6-4-16(5-7-18)15-27-12-9-20(10-13-27)28-21(8-11-25-28)26-22(29)17-2-1-3-19(24)14-17/h1-8,11,14,20H,9-10,12-13,15H2,(H,26,29)
• InChIKey: OKBKYXVUCQTSBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.071174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7626748
• LogD (pH = 7.4): 3.5025556
• Log P: 4.0803075
• 摩尔折射率: 124.8331 cm^3
• 极化性: 42.636654 Å^3
• 极化表面积: 50.16 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: 3.9
• LOG S: -6.04
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5