1-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine

• ChemBase编号: 441087
• 分子式: C21H27FN4OS
• 平均质量: 402.5286832
• 单一同位素质量: 402.18896072
• SMILES: c1(C(=O)N2CC(N3CCN(c4ccc(cc4)F)CC3)CCC2)c(nc(s1)C)C
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C21H27FN4OS/c1-15-20(28-16(2)23-15)21(27)26-9-3-4-19(14-26)25-12-10-24(11-13-25)18-7-5-17(22)6-8-18/h5-8,19H,3-4,9-14H2,1-2H3
• InChIKey: ATJATNGHXCICLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine
• IUPAC传统名: 1-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine
• 别名: 1-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}-4-(4-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.133413
• LogD (pH = 7.4): 2.524496
• Log P: 2.6820562
• 摩尔折射率: 110.9498 cm^3
• 极化性: 41.538887 Å^3
• 极化表面积: 39.68 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: 2.71
• LOG S: -4.33
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3