2-[(1-cyclobutanecarbonylpiperidin-4-yl)formamido]-2-(3-fluorophenyl)acetic acid

• ChemBase编号: 431965
• 分子式: C19H23FN2O4
• 平均质量: 362.3953232
• 单一同位素质量: 362.16418545
• SMILES: N(C(=O)C1CCN(C(=O)C2CCC2)CC1)C(C(=O)O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(C(=O)O)NC(=O)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C19H23FN2O4/c20-15-6-2-5-14(11-15)16(19(25)26)21-17(23)12-7-9-22(10-8-12)18(24)13-3-1-4-13/h2,5-6,11-13,16H,1,3-4,7-10H2,(H,21,23)(H,25,26)
• InChIKey: MVPSEPZAFMAHDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5843632
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22208907
• LogD (pH = 7.4): -1.6600611
• Log P: 1.6883874
• 摩尔折射率: 92.0192 cm^3
• 极化性: 35.49803 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.19
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5