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

• ChemBase编号: 418976
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(Cc2nc(oc2)C)CC1
• Canonical SMILES: Cc1occ(n1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C18H26N4O3/c1-13-19-14(12-25-13)11-21-9-6-18(7-10-21,16(23)24)22-8-5-15(20-22)17(2,3)4/h5,8,12H,6-7,9-11H2,1-4H3,(H,23,24)
• InChIKey: YUCJFQUSXWIBOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.590086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7510401
• LogD (pH = 7.4): -0.99847245
• Log P: -0.7572796
• 摩尔折射率: 104.0713 cm^3
• 极化性: 35.992756 Å^3
• 极化表面积: 84.39 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: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -5.11
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 5