(2S)-2-amino-3-methoxy-1-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)propan-1-one

• ChemBase编号: 740196
• 分子式: C14H25N5O2S
• 平均质量: 327.4456
• 单一同位素质量: 327.17289607
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)[C@@H](N)COC)CC1)C
• Canonical SMILES: COC[C@@H](C(=O)N1CCC(CC1)Cc1nnc(n1C)SC)N
• InChI: InChI=1S/C14H25N5O2S/c1-18-12(16-17-14(18)22-3)8-10-4-6-19(7-5-10)13(20)11(15)9-21-2/h10-11H,4-9,15H2,1-3H3/t11-/m0/s1
• InChIKey: CDQDDMUFABJJKA-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-methoxy-1-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)propan-1-one
• IUPAC传统名: (2S)-2-amino-3-methoxy-1-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)propan-1-one
• 别名: (2S)-3-methoxy-1-(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-1-oxopropan-2-amine

理论计算性质

JChem

• Acid pKa: 18.197948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4763656
• LogD (pH = 7.4): -0.80201596
• Log P: -0.30349535
• 摩尔折射率: 89.5197 cm^3
• 极化性: 34.009808 Å^3
• 极化表面积: 86.27 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: 5
• 质子供体: 1
• Log P: -1.06
• LOG S: -1.99
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6