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

• ChemBase编号: 635313
• 分子式: C17H20FN3O2S
• 平均质量: 349.4230032
• 单一同位素质量: 349.12602612
• SMILES: c1(C(=O)N2CCC(Oc3cc(F)ccc3)CC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCC(CC1)Oc1cccc(c1)F)N
• InChI: InChI=1S/C17H20FN3O2S/c1-2-14-15(24-17(19)20-14)16(22)21-8-6-12(7-9-21)23-13-5-3-4-11(18)10-13/h3-5,10,12H,2,6-9H2,1H3,(H2,19,20)
• InChIKey: AYMRSKYXWFZDIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.810612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5425997
• LogD (pH = 7.4): 2.5445883
• Log P: 2.5446136
• 摩尔折射率: 91.515 cm^3
• 极化性: 34.184036 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.35
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 4