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

• ChemBase编号: 649008
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: C(=O)(N(C(c1scnc1)C)C)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N(C(c1scnc1)C)C
• InChI: InChI=1S/C15H25N3OS/c1-4-18-7-5-13(6-8-18)9-15(19)17(3)12(2)14-10-16-11-20-14/h10-13H,4-9H2,1-3H3
• InChIKey: KKFPOHNWDRCLHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8430947
• LogD (pH = 7.4): -0.27277368
• Log P: 1.3813794
• 摩尔折射率: 83.3332 cm^3
• 极化性: 32.20954 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.0
• LOG S: -2.21
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5