2-[2-(4-hydroxyphenyl)ethyl]-N-(trimethyl-1H-pyrazol-4-yl)piperidine-1-carboxamide

• ChemBase编号: 503067
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(n(nc1C)C)C)NC(=O)N1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H28N4O2/c1-14-19(15(2)23(3)22-14)21-20(26)24-13-5-4-6-17(24)10-7-16-8-11-18(25)12-9-16/h8-9,11-12,17,25H,4-7,10,13H2,1-3H3,(H,21,26)
• InChIKey: AGSXYFUFLWIDDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-hydroxyphenyl)ethyl]-N-(trimethyl-1H-pyrazol-4-yl)piperidine-1-carboxamide
• IUPAC传统名: 2-[2-(4-hydroxyphenyl)ethyl]-N-(trimethylpyrazol-4-yl)piperidine-1-carboxamide
• 别名: 2-[2-(4-hydroxyphenyl)ethyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.498651
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1470473
• LogD (pH = 7.4): 3.1443913
• Log P: 3.1478252
• 摩尔折射率: 115.7974 cm^3
• 极化性: 38.958466 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -3.77
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4