N-(1-butyl-3-methyl-1H-pyrazol-5-yl)-4-hydroxy-4-phenylpiperidine-1-carboxamide

• ChemBase编号: 430963
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(NC(=O)N2CCC(CC2)(c2ccccc2)O)n(nc(c1)C)CCCC
• Canonical SMILES: CCCCn1nc(cc1NC(=O)N1CCC(CC1)(O)c1ccccc1)C
• InChI: InChI=1S/C20H28N4O2/c1-3-4-12-24-18(15-16(2)22-24)21-19(25)23-13-10-20(26,11-14-23)17-8-6-5-7-9-17/h5-9,15,26H,3-4,10-14H2,1-2H3,(H,21,25)
• InChIKey: FQKLYQVPHBACAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-3-methyl-1H-pyrazol-5-yl)-4-hydroxy-4-phenylpiperidine-1-carboxamide
• IUPAC传统名: N-(2-butyl-5-methylpyrazol-3-yl)-4-hydroxy-4-phenylpiperidine-1-carboxamide
• 别名: N-(1-butyl-3-methyl-1H-pyrazol-5-yl)-4-hydroxy-4-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.161421
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2629452
• LogD (pH = 7.4): 2.2634768
• Log P: 2.2634845
• 摩尔折射率: 114.2394 cm^3
• 极化性: 39.048176 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: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.29
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5