(2S)-2-[(1-cyclobutanecarbonylpiperidin-4-yl)formamido]-3-phenylpropanoic acid

• ChemBase编号: 416546
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)N[C@H](C(=O)O)Cc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C20H26N2O4/c23-18(21-17(20(25)26)13-14-5-2-1-3-6-14)15-9-11-22(12-10-15)19(24)16-7-4-8-16/h1-3,5-6,15-17H,4,7-13H2,(H,21,23)(H,25,26)/t17-/m0/s1
• InChIKey: MQTHEEUBAQACHA-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(1-cyclobutanecarbonylpiperidin-4-yl)formamido]-3-phenylpropanoic acid
• IUPAC传统名: (2S)-2-[(1-cyclobutanecarbonylpiperidin-4-yl)formamido]-3-phenylpropanoic acid
• 别名: N-{[1-(cyclobutylcarbonyl)-4-piperidinyl]carbonyl}-L-phenylalanine

理论计算性质

JChem

• Acid pKa: 3.8605278
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19056372
• LogD (pH = 7.4): -1.3992003
• Log P: 1.8343467
• 摩尔折射率: 96.5578 cm^3
• 极化性: 37.606 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: 1.71
• LOG S: -3.27
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6