4-(1H-pyrazol-1-yl)-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 755556
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: C1(n2nccc2)(C(=O)O)CCN(Cc2cscc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cscc1)n1cccn1
• InChI: InChI=1S/C14H17N3O2S/c18-13(19)14(17-6-1-5-15-17)3-7-16(8-4-14)10-12-2-9-20-11-12/h1-2,5-6,9,11H,3-4,7-8,10H2,(H,18,19)
• InChIKey: UITALPZZWCQAAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8030925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0949645
• LogD (pH = 7.4): -1.1043409
• Log P: -1.0905277
• 摩尔折射率: 88.2553 cm^3
• 极化性: 29.612955 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: 1.58
• LOG S: -4.74
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4