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

• ChemBase编号: 752654
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(cc2)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCC(CC1)Oc1ccc(cc1)C)C
• InChI: InChI=1S/C19H25N3O2S/c1-4-20-19-21-14(3)17(25-19)18(23)22-11-9-16(10-12-22)24-15-7-5-13(2)6-8-15/h5-8,16H,4,9-12H2,1-3H3,(H,20,21)
• InChIKey: CPTBZLVAWQYMCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.342753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8731267
• LogD (pH = 7.4): 2.873307
• Log P: 2.8733094
• 摩尔折射率: 101.9549 cm^3
• 极化性: 38.055225 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.9
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5