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

• ChemBase编号: 577146
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(n(ncc1)C1CCN(Cc2c(ccc(c2)C)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)C
• InChI: InChI=1S/C22H32N4O/c1-16-6-7-17(2)18(14-16)15-25-12-9-19(10-13-25)26-20(8-11-23-26)24-21(27)22(3,4)5/h6-8,11,14,19H,9-10,12-13,15H2,1-5H3,(H,24,27)
• InChIKey: PQPMGLZRJKYBNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide
• IUPAC传统名: N-(2-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-2,2-dimethylpropanamide
• 别名: N-{1-[1-(2,5-dimethylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.378471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0858034
• LogD (pH = 7.4): 2.6607332
• Log P: 4.3057656
• 摩尔折射率: 122.9262 cm^3
• 极化性: 42.435883 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: 3.71
• LOG S: -5.42
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5