1-[(3-methylthiophen-2-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 728910
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: C1(n2nccc2)(C(=O)O)CCN(Cc2c(ccs2)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1sccc1C)n1cccn1
• InChI: InChI=1S/C15H19N3O2S/c1-12-3-10-21-13(12)11-17-8-4-15(5-9-17,14(19)20)18-7-2-6-16-18/h2-3,6-7,10H,4-5,8-9,11H2,1H3,(H,19,20)
• InChIKey: HFHLSGDPYBSYLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylthiophen-2-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(3-methylthiophen-2-yl)methyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(3-methyl-2-thienyl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9320211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45427412
• LogD (pH = 7.4): -0.44888312
• Log P: -0.44656903
• 摩尔折射率: 93.0806 cm^3
• 极化性: 31.367805 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -5.24
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4