1-[2-(dimethyl-1,3-thiazol-4-yl)ethyl]-4-(4-fluorophenoxy)piperidine

• ChemBase编号: 356531
• 分子式: C18H23FN2OS
• 平均质量: 334.4514232
• 单一同位素质量: 334.15151259
• SMILES: n1c(c(sc1C)C)CCN1CCC(Oc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)CCc1nc(sc1C)C
• InChI: InChI=1S/C18H23FN2OS/c1-13-18(20-14(2)23-13)9-12-21-10-7-17(8-11-21)22-16-5-3-15(19)4-6-16/h3-6,17H,7-12H2,1-2H3
• InChIKey: VYQLHNUIJHVPTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethyl-1,3-thiazol-4-yl)ethyl]-4-(4-fluorophenoxy)piperidine
• IUPAC传统名: 1-[2-(dimethyl-1,3-thiazol-4-yl)ethyl]-4-(4-fluorophenoxy)piperidine
• 别名: 1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-(4-fluorophenoxy)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.91202855
• LogD (pH = 7.4): 2.684084
• Log P: 3.4557586
• 摩尔折射率: 91.6839 cm^3
• 极化性: 35.164078 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.79
• LOG S: -3.87
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5