4-ethyl-5-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 488195
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(C(=O)N2CC(OCc3ncccc3)CCC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCC(C1)OCc1ccccn1)N
• InChI: InChI=1S/C17H22N4O2S/c1-2-14-15(24-17(18)20-14)16(22)21-9-5-7-13(10-21)23-11-12-6-3-4-8-19-12/h3-4,6,8,13H,2,5,7,9-11H2,1H3,(H2,18,20)
• InChIKey: HUPSJBDTFGKSLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.808381
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7464173
• LogD (pH = 7.4): 1.7564334
• Log P: 1.7565621
• 摩尔折射率: 93.5026 cm^3
• 极化性: 35.432495 Å^3
• 极化表面积: 81.34 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: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -1.96
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 5