3-({[(2-amino-1,3-thiazol-4-yl)methyl]amino}methyl)-3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 686854
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H28N4O2S/c1-14(2)16-6-4-15(5-7-16)11-24-9-3-8-20(26,18(24)25)13-22-10-17-12-27-19(21)23-17/h4-7,12,14,22,26H,3,8-11,13H2,1-2H3,(H2,21,23)
• InChIKey: WSDRNKUGJOVMJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2-amino-1,3-thiazol-4-yl)methyl]amino}methyl)-3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-({[(2-amino-1,3-thiazol-4-yl)methyl]amino}methyl)-3-hydroxy-1-[(4-isopropylphenyl)methyl]piperidin-2-one
• 别名: 3-({[(2-amino-1,3-thiazol-4-yl)methyl]amino}methyl)-3-hydroxy-1-(4-isopropylbenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.449466
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.37487972
• LogD (pH = 7.4): 1.9393262
• Log P: 2.2186682
• 摩尔折射率: 108.2128 cm^3
• 极化性: 41.636192 Å^3
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.83
• LOG S: -3.6
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 7