2-[(1-cyclobutanecarbonylpiperidin-4-yl)formamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase编号: 506089
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(C(NC(=O)C2CCN(C(=O)C3CCC3)CC2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C18H26N4O4/c1-10-14(11(2)21-20-10)15(18(25)26)19-16(23)12-6-8-22(9-7-12)17(24)13-4-3-5-13/h12-13,15H,3-9H2,1-2H3,(H,19,23)(H,20,21)(H,25,26)
• InChIKey: KYAJUFNZDAWWLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclobutanecarbonylpiperidin-4-yl)formamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC传统名: [(1-cyclobutanecarbonylpiperidin-4-yl)formamido](3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• 别名: ({[1-(cyclobutylcarbonyl)-4-piperidinyl]carbonyl}amino)(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.703943
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8286779
• LogD (pH = 7.4): -3.1992414
• Log P: -0.3895466
• 摩尔折射率: 95.2314 cm^3
• 极化性: 36.16577 Å^3
• 极化表面积: 115.39 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: 5
• 质子供体: 3
• Log P: 0.54
• LOG S: -2.3
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 5