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

• ChemBase编号: 444428
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: n1c(c(sc1C)CNC(=O)CC1CCN(CC1)CC)C
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCc1sc(nc1C)C
• InChI: InChI=1S/C15H25N3OS/c1-4-18-7-5-13(6-8-18)9-15(19)16-10-14-11(2)17-12(3)20-14/h13H,4-10H2,1-3H3,(H,16,19)
• InChIKey: HVSORNRMWAAFJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.575652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2304583
• LogD (pH = 7.4): -0.65860945
• Log P: 0.9955632
• 摩尔折射率: 83.0499 cm^3
• 极化性: 32.045876 Å^3
• 极化表面积: 45.23 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: 1.48
• LOG S: -2.62
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5