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

• ChemBase编号: 344468
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(C(=O)N2CCC(Oc3c(C)cccc3)CC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCC(CC1)Oc1ccccc1C)N
• InChI: InChI=1S/C18H23N3O2S/c1-3-14-16(24-18(19)20-14)17(22)21-10-8-13(9-11-21)23-15-7-5-4-6-12(15)2/h4-7,13H,3,8-11H2,1-2H3,(H2,19,20)
• InChIKey: GBEAVRPKDDAUFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-[4-(2-methylphenoxy)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: 4-ethyl-5-[4-(2-methylphenoxy)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• 别名: 4-ethyl-5-{[4-(2-methylphenoxy)-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): 2.913319
• LogD (pH = 7.4): 2.9153078
• Log P: 2.915333
• 摩尔折射率: 96.3398 cm^3
• 极化性: 36.219864 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: 2.24
• LOG S: -3.63
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 4