(2S)-2-amino-1-[4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 535182
• 分子式: C18H31N5OS
• 平均质量: 365.53664
• 单一同位素质量: 365.22493164
• SMILES: n1n(cc(n1)C1CCCCC1)C1CCN(C(=O)[C@@H](N)CCSC)CC1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)n1nnc(c1)C1CCCCC1)N
• InChI: InChI=1S/C18H31N5OS/c1-25-12-9-16(19)18(24)22-10-7-15(8-11-22)23-13-17(20-21-23)14-5-3-2-4-6-14/h13-16H,2-12,19H2,1H3/t16-/m0/s1
• InChIKey: ZMGNCBMPQLGPSA-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: (2S)-2-amino-1-[4-(4-cyclohexyl-1,2,3-triazol-1-yl)piperidin-1-yl]-4-(methylsulfanyl)butan-1-one
• 别名: (2S)-1-[4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]-4-(methylthio)-1-oxo-2-butanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.85101795
• LogD (pH = 7.4): 0.7697918
• Log P: 1.8148657
• 摩尔折射率: 113.7767 cm^3
• 极化性: 39.988873 Å^3
• 极化表面积: 77.04 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: 1
• Log P: 0.73
• LOG S: -2.49
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6