N-(1-ethyl-1H-pyrazol-4-yl)-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide

• ChemBase编号: 438592
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(N1CCC(CC1)C(CCc1ccccc1)O)Nc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)NC(=O)N1CCC(CC1)C(CCc1ccccc1)O
• InChI: InChI=1S/C20H28N4O2/c1-2-24-15-18(14-21-24)22-20(26)23-12-10-17(11-13-23)19(25)9-8-16-6-4-3-5-7-16/h3-7,14-15,17,19,25H,2,8-13H2,1H3,(H,22,26)
• InChIKey: UNIFULBEOPRBAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-pyrazol-4-yl)-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide
• IUPAC传统名: N-(1-ethylpyrazol-4-yl)-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide
• 别名: N-(1-ethyl-1H-pyrazol-4-yl)-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.313648
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4055405
• LogD (pH = 7.4): 2.4055107
• Log P: 2.4055612
• 摩尔折射率: 115.2242 cm^3
• 极化性: 39.05664 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.57
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6