1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-4-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 472592
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(C(=O)N2CCC(c3c(cn[nH]3)c3ccccc3)CC2)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1)C
• InChI: InChI=1S/C20H22N4O2S/c1-13-18(27-20(22-13)26-2)19(25)24-10-8-15(9-11-24)17-16(12-21-23-17)14-6-4-3-5-7-14/h3-7,12,15H,8-11H2,1-2H3,(H,21,23)
• InChIKey: HBFPWAXKXRPTBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-4-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-4-(4-phenyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-(4-phenyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 14.28952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7849987
• LogD (pH = 7.4): 2.7850645
• Log P: 2.7850654
• 摩尔折射率: 106.014 cm^3
• 极化性: 41.071884 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.1
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4