2-amino-4-ethyl-N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 596735
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(c(nc(s1)N)CC)C(=O)NCC(N1CCCCC1)c1ccccc1
• Canonical SMILES: CCc1nc(sc1C(=O)NCC(c1ccccc1)N1CCCCC1)N
• InChI: InChI=1S/C19H26N4OS/c1-2-15-17(25-19(20)22-15)18(24)21-13-16(14-9-5-3-6-10-14)23-11-7-4-8-12-23/h3,5-6,9-10,16H,2,4,7-8,11-13H2,1H3,(H2,20,22)(H,21,24)
• InChIKey: XDWQEONCULVIOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-ethyl-N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-4-ethyl-N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1,3-thiazole-5-carboxamide
• 别名: 2-amino-4-ethyl-N-(2-phenyl-2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.336345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8615139
• LogD (pH = 7.4): 2.6020439
• Log P: 3.1792753
• 摩尔折射率: 102.8616 cm^3
• 极化性: 38.96562 Å^3
• 极化表面积: 71.25 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: 2
• Log P: 2.22
• LOG S: -3.71
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6