N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide

• ChemBase编号: 677428
• 分子式: C15H24ClN3OS
• 平均质量: 329.88856
• 单一同位素质量: 329.13286108
• SMILES: s1c(c(nc1CCNC(=O)CC1CCN(CC1)CC)C)Cl
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C15H24ClN3OS/c1-3-19-8-5-12(6-9-19)10-13(20)17-7-4-14-18-11(2)15(16)21-14/h12H,3-10H2,1-2H3,(H,17,20)
• InChIKey: QAPREKKCALWELZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide
• 别名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-(1-ethyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.813635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4041556
• LogD (pH = 7.4): 0.16612627
• Log P: 1.8202789
• 摩尔折射率: 86.8162 cm^3
• 极化性: 34.092392 Å^3
• 极化表面积: 45.23 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: 2.6
• LOG S: -3.83
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6