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

• ChemBase编号: 482613
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(C(=O)N2CC(COc3cc(ccc3)C)CCC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCCC(C1)COc1cccc(c1)C)C
• InChI: InChI=1S/C20H27N3O2S/c1-4-21-20-22-15(3)18(26-20)19(24)23-10-6-8-16(12-23)13-25-17-9-5-7-14(2)11-17/h5,7,9,11,16H,4,6,8,10,12-13H2,1-3H3,(H,21,22)
• InChIKey: NVMUTNVYMQGXLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-methyl-5-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: N-ethyl-4-methyl-5-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• 别名: N-ethyl-4-methyl-5-({3-[(3-methylphenoxy)methyl]-1-piperidinyl}carbonyl)-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): 3.3752844
• LogD (pH = 7.4): 3.3754644
• Log P: 3.3754668
• 摩尔折射率: 106.6741 cm^3
• 极化性: 39.89351 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: 2.78
• LOG S: -4.3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6