4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine

• ChemBase编号: 352866
• 分子式: C17H20FN3O2S
• 平均质量: 349.4230032
• 单一同位素质量: 349.12602612
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O2S/c1-19-17-20-15(11-24-17)16(22)21-8-2-3-12(9-21)10-23-14-6-4-13(18)5-7-14/h4-7,11-12H,2-3,8-10H2,1H3,(H,19,20)
• InChIKey: ALPLXZRFEFDJPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.208212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7699723
• LogD (pH = 7.4): 2.76998
• Log P: 2.7699802
• 摩尔折射率: 92.3531 cm^3
• 极化性: 34.259533 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 1.45
• LOG S: -2.99
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5