5-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpiperidin-2-one

• ChemBase编号: 737721
• 分子式: C17H20N2OS
• 平均质量: 300.4185
• 单一同位素质量: 300.12963427
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)Cc1nc(sc1)C
• Canonical SMILES: O=C1CCC(CN1Cc1csc(n1)C)(C)c1ccccc1
• InChI: InChI=1S/C17H20N2OS/c1-13-18-15(11-21-13)10-19-12-17(2,9-8-16(19)20)14-6-4-3-5-7-14/h3-7,11H,8-10,12H2,1-2H3
• InChIKey: RMUCBAHVCSKITG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpiperidin-2-one
• IUPAC传统名: 5-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpiperidin-2-one
• 别名: 5-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5522337
• LogD (pH = 7.4): 2.553203
• Log P: 2.5532155
• 摩尔折射率: 84.4598 cm^3
• 极化性: 32.82061 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.58
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3