2-[(1-cyclopropanecarbonylpiperidin-4-yl)formamido]-3-(4-fluorophenyl)propanoic acid

• ChemBase编号: 437261
• 分子式: C19H23FN2O4
• 平均质量: 362.3953232
• 单一同位素质量: 362.16418545
• SMILES: C(=O)(N1CCC(C(=O)NC(C(=O)O)Cc2ccc(F)cc2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NC(C(=O)O)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN2O4/c20-15-5-1-12(2-6-15)11-16(19(25)26)21-17(23)13-7-9-22(10-8-13)18(24)14-3-4-14/h1-2,5-6,13-14,16H,3-4,7-11H2,(H,21,23)(H,25,26)
• InChIKey: SBJSINJJZHBDJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)formamido]-3-(4-fluorophenyl)propanoic acid
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)formamido]-3-(4-fluorophenyl)propanoic acid
• 别名: N-{[1-(cyclopropylcarbonyl)-4-piperidinyl]carbonyl}-4-fluorophenylalanine

理论计算性质

JChem

• Acid pKa: 3.7531395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21500202
• LogD (pH = 7.4): -1.7508045
• Log P: 1.53248
• 摩尔折射率: 92.1732 cm^3
• 极化性: 35.50168 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.87
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6