4-ethyl-5-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-1,3-thiazol-2-amine

• ChemBase编号: 476001
• 分子式: C19H24FN3OS
• 平均质量: 361.4767632
• 单一同位素质量: 361.16241162
• SMILES: c1(C(=O)N2CC(CCc3c(F)cccc3)CCC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCC(C1)CCc1ccccc1F)N
• InChI: InChI=1S/C19H24FN3OS/c1-2-16-17(25-19(21)22-16)18(24)23-11-5-6-13(12-23)9-10-14-7-3-4-8-15(14)20/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H2,21,22)
• InChIKey: HTDJGNOHVFUCKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-1,3-thiazol-2-amine
• IUPAC传统名: 4-ethyl-5-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-1,3-thiazol-2-amine
• 别名: 4-ethyl-5-({3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.810517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1286693
• LogD (pH = 7.4): 4.130657
• Log P: 4.1306825
• 摩尔折射率: 99.4414 cm^3
• 极化性: 37.057903 Å^3
• 极化表面积: 59.22 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: 2
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.49
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5