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

• ChemBase编号: 381812
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)O)NC(=O)C(C)(C)C
• Canonical SMILES: Oc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C20H28N4O2/c1-20(2,3)19(26)22-18-8-11-21-24(18)16-9-12-23(13-10-16)14-15-4-6-17(25)7-5-15/h4-8,11,16,25H,9-10,12-14H2,1-3H3,(H,22,26)
• InChIKey: JXAIFYXZRJPHDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.524548
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20332293
• LogD (pH = 7.4): 1.9668775
• Log P: 2.7628992
• 摩尔折射率: 114.8247 cm^3
• 极化性: 39.503906 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 2.1
• LOG S: -4.34
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5