ethyl 1-[(2S)-2-acetamido-4-(methylsulfanyl)butanoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 367476
• 分子式: C24H36N2O4S
• 平均质量: 448.61864
• 单一同位素质量: 448.23957864
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)(CCCc1ccccc1)C(=O)OCC)NC(=O)C
• InChI: InChI=1S/C24H36N2O4S/c1-4-30-23(29)24(13-8-11-20-9-6-5-7-10-20)14-16-26(17-15-24)22(28)21(12-18-31-3)25-19(2)27/h5-7,9-10,21H,4,8,11-18H2,1-3H3,(H,25,27)/t21-/m0/s1
• InChIKey: YJKCIJDDGACYRW-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2S)-2-acetamido-4-(methylsulfanyl)butanoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2S)-2-acetamido-4-(methylsulfanyl)butanoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-(N-acetyl-L-methionyl)-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.77806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.13131
• LogD (pH = 7.4): 3.1313086
• Log P: 3.1313102
• 摩尔折射率: 124.944 cm^3
• 极化性: 48.919315 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -5.08
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 9