N,4-dimethyl-5-[3-(2-methylphenoxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 592080
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(C(=O)N2CC(COc3c(C)cccc3)CCC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCCC(C1)COc1ccccc1C)C
• InChI: InChI=1S/C19H25N3O2S/c1-13-7-4-5-9-16(13)24-12-15-8-6-10-22(11-15)18(23)17-14(2)21-19(20-3)25-17/h4-5,7,9,15H,6,8,10-12H2,1-3H3,(H,20,21)
• InChIKey: PMDMJUUIAHJFRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.841437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.018469
• LogD (pH = 7.4): 3.0186565
• Log P: 3.0186589
• 摩尔折射率: 101.9255 cm^3
• 极化性: 38.056824 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: 2.24
• LOG S: -3.73
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5