1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 649245
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(Cc2scc(C#CCO)c2)CC1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C20H25N3O3S/c1-15(2)18-5-8-23(21-18)20(19(25)26)6-9-22(10-7-20)13-17-12-16(14-27-17)4-3-11-24/h5,8,12,14-15,24H,6-7,9-11,13H2,1-2H3,(H,25,26)
• InChIKey: XVBWSYULNVOGLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-(3-isopropylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-{[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.770113
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1188151
• LogD (pH = 7.4): 0.1086679
• Log P: 0.122934125
• 摩尔折射率: 114.2801 cm^3
• 极化性: 40.09135 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.83
• LOG S: -6.51
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 7