4-[(4-fluorophenyl)methyl]-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperidine

• ChemBase编号: 605561
• 分子式: C18H21FN2O2S
• 平均质量: 348.4349432
• 单一同位素质量: 348.13077714
• SMILES: c1(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1CCC(CC1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C18H21FN2O2S/c1-12-16(24-18(20-12)23-2)17(22)21-9-7-14(8-10-21)11-13-3-5-15(19)6-4-13/h3-6,14H,7-11H2,1-2H3
• InChIKey: DHGQTVJUWIJUMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.578879
• LogD (pH = 7.4): 3.578879
• Log P: 3.578879
• 摩尔折射率: 92.0533 cm^3
• 极化性: 34.800667 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.24
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4