3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 858954
• 分子式: C25H26N2O2S
• 平均质量: 418.55114
• 单一同位素质量: 418.17149908
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C25H26N2O2S/c1-18-23(30-17-26-18)13-14-24(28)27-15-5-8-22(16-27)25(29)21-11-9-20(10-12-21)19-6-3-2-4-7-19/h2-4,6-7,9-12,17,22H,5,8,13-16H2,1H3
• InChIKey: ILNROYRPQCHFHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one
• 别名: 4-biphenylyl{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.387407
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.248724
• LogD (pH = 7.4): 4.249053
• Log P: 4.2490573
• 摩尔折射率: 120.5014 cm^3
• 极化性: 47.51399 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.1
• LOG S: -5.52
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 6