({4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl}methyl)dimethylamine

• ChemBase编号: 599200
• 分子式: C19H24FN3O2S
• 平均质量: 377.4761632
• 单一同位素质量: 377.15732624
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1CCCC(C1)COc1ccc(cc1)F)C
• InChI: InChI=1S/C19H24FN3O2S/c1-22(2)11-18-21-17(13-26-18)19(24)23-9-3-4-14(10-23)12-25-16-7-5-15(20)6-8-16/h5-8,13-14H,3-4,9-12H2,1-2H3
• InChIKey: XFSSQRZUGFUGAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl}methyl)dimethylamine
• IUPAC传统名: ({4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl}methyl)dimethylamine
• 别名: 1-[4-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-1,3-thiazol-2-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8479325
• LogD (pH = 7.4): 2.6008615
• Log P: 2.627515
• 摩尔折射率: 100.5557 cm^3
• 极化性: 38.297962 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.63
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6