N-(1-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

• ChemBase编号: 531829
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(Cl)cc1)NC(=O)C(C)(C)C
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C20H27ClN4O/c1-20(2,3)19(26)23-18-8-11-22-25(18)17-9-12-24(13-10-17)14-15-4-6-16(21)7-5-15/h4-8,11,17H,9-10,12-14H2,1-3H3,(H,23,26)
• InChIKey: PAXRFVKHDBXQNC-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)-2,2-dimethylpropanamide
• IUPAC传统名: N-(2-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-2,2-dimethylpropanamide
• 别名: N-{1-[1-(4-chlorobenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.378452
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5645212
• LogD (pH = 7.4): 3.3045745
• Log P: 3.8829677
• 摩尔折射率: 117.6486 cm^3
• 极化性: 40.76263 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: 3.48
• LOG S: -5.24
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5