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

• ChemBase编号: 403501
• 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(Oc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1CCN(CC1)CCc1nc(sc1C)C
• InChI: InChI=1S/C18H23FN2OS/c1-13-18(20-14(2)23-13)8-11-21-9-6-16(7-10-21)22-17-5-3-4-15(19)12-17/h3-5,12,16H,6-11H2,1-2H3
• InChIKey: ZVWXOFHHJKDPNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.94121826
• LogD (pH = 7.4): 2.7110808
• Log P: 3.4557586
• 摩尔折射率: 91.6839 cm^3
• 极化性: 35.16425 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