3-(2,4-dimethoxybenzoyl)-1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}piperidine

• ChemBase编号: 423227
• 分子式: C24H25FN2O3S
• 平均质量: 440.5303032
• 单一同位素质量: 440.15699189
• SMILES: n1c(csc1CN1CC(C(=O)c2c(cc(cc2)OC)OC)CCC1)c1ccc(cc1)F
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C24H25FN2O3S/c1-29-19-9-10-20(22(12-19)30-2)24(28)17-4-3-11-27(13-17)14-23-26-21(15-31-23)16-5-7-18(25)8-6-16/h5-10,12,15,17H,3-4,11,13-14H2,1-2H3
• InChIKey: XJWNEELORZHWQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dimethoxybenzoyl)-1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}piperidine
• IUPAC传统名: 3-(2,4-dimethoxybenzoyl)-1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}piperidine
• 别名: (2,4-dimethoxyphenyl)(1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.207369
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.076879
• LogD (pH = 7.4): 4.371035
• Log P: 4.490294
• 摩尔折射率: 119.0881 cm^3
• 极化性: 47.071274 Å^3
• 极化表面积: 51.66 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: 5
• 质子供体: 0
• Log P: 4.97
• LOG S: -4.29
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5