4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 412965
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(Cc2cscc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccsc1)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C18H19N3O3S/c22-17(23)18(21-7-3-15(19-21)16-2-1-10-24-16)5-8-20(9-6-18)12-14-4-11-25-13-14/h1-4,7,10-11,13H,5-6,8-9,12H2,(H,22,23)
• InChIKey: JTGVIWUUODLNNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[3-(furan-2-yl)pyrazol-1-yl]-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-[3-(2-furyl)-1H-pyrazol-1-yl]-1-(3-thienylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7147744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0018664078
• LogD (pH = 7.4): -0.008693516
• Log P: 0.0017777478
• 摩尔折射率: 105.4104 cm^3
• 极化性: 37.41378 Å^3
• 极化表面积: 71.5 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: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -6.27
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 5