3-{1-[(2S)-2-acetamido-4-(methylsulfanyl)butanoyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide

• ChemBase编号: 360879
• 分子式: C22H33N3O3S
• 平均质量: 419.58072
• 单一同位素质量: 419.22426293
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)CCC(=O)Nc1cccc(c1)C)NC(=O)C
• InChI: InChI=1S/C22H33N3O3S/c1-16-5-4-6-19(15-16)24-21(27)8-7-18-9-12-25(13-10-18)22(28)20(11-14-29-3)23-17(2)26/h4-6,15,18,20H,7-14H2,1-3H3,(H,23,26)(H,24,27)/t20-/m0/s1
• InChIKey: DWRXPBCJIQIHGO-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2S)-2-acetamido-4-(methylsulfanyl)butanoyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[(2S)-2-acetamido-4-(methylsulfanyl)butanoyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• 别名: 3-[1-(N-acetyl-L-methionyl)-4-piperidinyl]-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.849918
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1859772
• LogD (pH = 7.4): 2.1859758
• Log P: 2.1859772
• 摩尔折射率: 119.5219 cm^3
• 极化性: 45.666916 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.64
• LOG S: -5.48
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 8