2-{5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase编号: 528834
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: [nH]1c(cc(n1)CC(=O)O)C1CCN(Cc2sccc2)CC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C15H19N3O2S/c19-15(20)9-12-8-14(17-16-12)11-3-5-18(6-4-11)10-13-2-1-7-21-13/h1-2,7-8,11H,3-6,9-10H2,(H,16,17)(H,19,20)
• InChIKey: ABFKLRWQPJSWEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• IUPAC传统名: {5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• 别名: {5-[1-(2-thienylmethyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.731074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46708933
• LogD (pH = 7.4): -0.47154644
• Log P: -0.463216
• 摩尔折射率: 82.8537 cm^3
• 极化性: 31.370472 Å^3
• 极化表面积: 69.22 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: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -4.27
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5