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

• ChemBase编号: 720294
• 分子式: C19H24FN3O2S
• 平均质量: 377.4761632
• 单一同位素质量: 377.15732624
• SMILES: c1(C(=O)N2CC(COc3c(F)cccc3)CCC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCCC(C1)COc1ccccc1F)C
• InChI: InChI=1S/C19H24FN3O2S/c1-3-21-19-22-13(2)17(26-19)18(24)23-10-6-7-14(11-23)12-25-16-9-5-4-8-15(16)20/h4-5,8-9,14H,3,6-7,10-12H2,1-2H3,(H,21,22)
• InChIKey: PZJDKMCHHZIEBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.004565
• LogD (pH = 7.4): 3.004745
• Log P: 3.0047474
• 摩尔折射率: 101.8493 cm^3
• 极化性: 37.84276 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.93
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6