4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 433064
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(CC1)CC1COCC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)CC1COCC1)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C18H29N3O3/c1-17(2,3)15-4-8-21(19-15)18(16(22)23)6-9-20(10-7-18)12-14-5-11-24-13-14/h4,8,14H,5-7,9-13H2,1-3H3,(H,22,23)
• InChIKey: XBJQNNXNPBBEKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(tetrahydrofuran-3-ylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.6213613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.65176785
• LogD (pH = 7.4): -0.6481262
• Log P: -0.6475517
• 摩尔折射率: 103.4245 cm^3
• 极化性: 35.96626 Å^3

Provided by Chembridge

• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -5.56