1-[4-phenyl-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]ethan-1-one

• ChemBase编号: 568254
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C20H24N2O2S/c1-3-7-18-21-17(14-25-18)19(24)22-12-10-20(11-13-22,15(2)23)16-8-5-4-6-9-16/h4-6,8-9,14H,3,7,10-13H2,1-2H3
• InChIKey: QOHBIGSVSHDPLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.3
• LOG S: -3.76
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3

JChem

• LogD (pH = 5.5): 3.6766028
• LogD (pH = 7.4): 3.676605
• Log P: 3.676605
• 摩尔折射率: 99.9638 cm^3
• 极化性: 38.223633 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.935661
• 质子受体: 3
• 质子供体: 0