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

• ChemBase编号: 330772
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCCc1ncsc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1cscn1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H29N3O2S/c1-16(2)18-6-4-17(5-7-18)12-24-11-3-9-21(26,20(24)25)14-22-10-8-19-13-27-15-23-19/h4-7,13,15-16,22,26H,3,8-12,14H2,1-2H3
• InChIKey: MXIGDDVYSQHOHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451429
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3182726
• LogD (pH = 7.4): 1.286151
• Log P: 2.6003568
• 摩尔折射率: 108.7385 cm^3
• 极化性: 42.256668 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.61
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 8