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

• ChemBase编号: 526059
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(C(=O)N2CC(CCc3c(C)cccc3)CCC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCC(C1)CCc1ccccc1C)N
• InChI: InChI=1S/C20H27N3OS/c1-3-17-18(25-20(21)22-17)19(24)23-12-6-8-15(13-23)10-11-16-9-5-4-7-14(16)2/h4-5,7,9,15H,3,6,8,10-13H2,1-2H3,(H2,21,22)
• InChIKey: MGDDUKFCDPAQDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.810517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4993887
• LogD (pH = 7.4): 4.5013766
• Log P: 4.5014024
• 摩尔折射率: 104.2662 cm^3
• 极化性: 39.128513 Å^3
• 极化表面积: 59.22 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: 2
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.81
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5