(2S)-1-(4-acetyl-4-phenylpiperidin-1-yl)-2-amino-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 859190
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: C1(CCN(C(=O)[C@@H](N)CCSC)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1)N
• InChI: InChI=1S/C18H26N2O2S/c1-14(21)18(15-6-4-3-5-7-15)9-11-20(12-10-18)17(22)16(19)8-13-23-2/h3-7,16H,8-13,19H2,1-2H3/t16-/m0/s1
• InChIKey: NKGPRVIVUNGVPF-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(4-acetyl-4-phenylpiperidin-1-yl)-2-amino-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: (2S)-1-(4-acetyl-4-phenylpiperidin-1-yl)-2-amino-4-(methylsulfanyl)butan-1-one
• 别名: 1-(1-L-methionyl-4-phenyl-4-piperidinyl)ethanone

理论计算性质

JChem

• Acid pKa: 18.935667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7353213
• LogD (pH = 7.4): 0.9369935
• Log P: 1.805681
• 摩尔折射率: 95.7306 cm^3
• 极化性: 37.563366 Å^3
• 极化表面积: 63.4 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.61
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 6