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

• ChemBase编号: 611905
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)[C@@H](Cc2ccccc2)N)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)[C@@H](Cc1ccccc1)N
• InChI: InChI=1S/C19H27N5OS/c1-23-17(21-22-19(23)26-2)13-15-8-10-24(11-9-15)18(25)16(20)12-14-6-4-3-5-7-14/h3-7,15-16H,8-13,20H2,1-2H3/t16-/m1/s1
• InChIKey: AEAAXDAAEXYAPK-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6352772
• LogD (pH = 7.4): 1.0590518
• Log P: 1.7566144
• 摩尔折射率: 107.8438 cm^3
• 极化性: 41.03105 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: 0.63
• LOG S: -2.46
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6