1-[1-(dimethyl-1,3-thiazole-5-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one

• ChemBase编号: 640707
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: c1(C(=O)N2CCC(CC2)(C(=O)C)c2ccccc2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1)C
• InChI: InChI=1S/C19H22N2O2S/c1-13-17(24-15(3)20-13)18(23)21-11-9-19(10-12-21,14(2)22)16-7-5-4-6-8-16/h4-8H,9-12H2,1-3H3
• InChIKey: SQYOSPQGZAHUQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(dimethyl-1,3-thiazole-5-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[1-(dimethyl-1,3-thiazole-5-carbonyl)-4-phenylpiperidin-4-yl]ethanone
• 别名: 1-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.935661
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4093702
• LogD (pH = 7.4): 2.4094586
• Log P: 2.4094598
• 摩尔折射率: 95.4835 cm^3
• 极化性: 36.306847 Å^3
• 极化表面积: 50.27 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: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.15
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 3