4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(5-ethylfuran-2-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 352672
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(Cc2oc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C20H29N3O3/c1-5-15-6-7-16(26-15)14-22-12-9-20(10-13-22,18(24)25)23-11-8-17(21-23)19(2,3)4/h6-8,11H,5,9-10,12-14H2,1-4H3,(H,24,25)
• InChIKey: JVJXCYJZNOUKQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(5-ethylfuran-2-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-[(5-ethylfuran-2-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(5-ethyl-2-furyl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.775397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83956933
• LogD (pH = 7.4): 0.8218021
• Log P: 0.8435083
• 摩尔折射率: 111.508 cm^3
• 极化性: 38.692608 Å^3
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.74
• LOG S: -7.08
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6