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

• ChemBase编号: 588073
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(C(=O)N2CC(COc3cc(ccc3)C)CCC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCC(C1)COc1cccc(c1)C)N
• InChI: InChI=1S/C19H25N3O2S/c1-3-16-17(25-19(20)21-16)18(23)22-9-5-7-14(11-22)12-24-15-8-4-6-13(2)10-15/h4,6,8,10,14H,3,5,7,9,11-12H2,1-2H3,(H2,20,21)
• InChIKey: AEFLWMAONFRFQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.810445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4154773
• LogD (pH = 7.4): 3.4174652
• Log P: 3.4174905
• 摩尔折射率: 101.059 cm^3
• 极化性: 38.055847 Å^3
• 极化表面积: 68.45 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: 2.58
• LOG S: -4.02
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5