ethyl 1-[(2S)-2-acetamido-4-(methylsulfanyl)butanoyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 591993
• 分子式: C23H34N2O5S
• 平均质量: 450.59146
• 单一同位素质量: 450.2188432
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)(Cc1ccc(cc1)OC)C(=O)OCC)NC(=O)C
• InChI: InChI=1S/C23H34N2O5S/c1-5-30-22(28)23(16-18-6-8-19(29-3)9-7-18)11-13-25(14-12-23)21(27)20(10-15-31-4)24-17(2)26/h6-9,20H,5,10-16H2,1-4H3,(H,24,26)/t20-/m0/s1
• InChIKey: KWNYRXDRHXVGNI-FQEVSTJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.646556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0845015
• LogD (pH = 7.4): 2.0844994
• Log P: 2.0845015
• 摩尔折射率: 122.2052 cm^3
• 极化性: 47.846527 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7