1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 857050
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)C2(COC)CCC2)CC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C17H25N3O4/c1-13-10-18-20(11-13)17(15(22)23)6-8-19(9-7-17)14(21)16(12-24-2)4-3-5-16/h10-11H,3-9,12H2,1-2H3,(H,22,23)
• InChIKey: UZHSMAFPUMHJTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7675226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.72502786
• LogD (pH = 7.4): -2.263714
• Log P: 0.9173927
• 摩尔折射率: 98.8764 cm^3
• 极化性: 33.86983 Å^3
• 极化表面积: 84.66 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: 0.92
• LOG S: -2.43
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5