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

• ChemBase编号: 520786
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(Cc1nccs1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)Cc1nccs1
• InChI: InChI=1S/C21H29N3O2S/c1-16(2)18-7-5-17(6-8-18)13-24-11-4-9-21(26,20(24)25)15-23(3)14-19-22-10-12-27-19/h5-8,10,12,16,26H,4,9,11,13-15H2,1-3H3
• InChIKey: VGSGUQGGEBHQJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.440992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1393957
• LogD (pH = 7.4): 2.5639877
• Log P: 2.7380867
• 摩尔折射率: 109.183 cm^3
• 极化性: 42.340363 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 3.47
• LOG S: -4.99
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7