2-(1-ethylpiperidin-4-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 477266
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: C(=O)(N(Cc1nccs1)CCO)CC1CCN(CC1)CC
• Canonical SMILES: OCCN(C(=O)CC1CCN(CC1)CC)Cc1nccs1
• InChI: InChI=1S/C15H25N3O2S/c1-2-17-6-3-13(4-7-17)11-15(20)18(8-9-19)12-14-16-5-10-21-14/h5,10,13,19H,2-4,6-9,11-12H2,1H3
• InChIKey: FIZCQHBCEICSDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: 2-(1-ethylpiperidin-4-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.573434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0091717
• LogD (pH = 7.4): -1.4387252
• Log P: 0.21542941
• 摩尔折射率: 84.7496 cm^3
• 极化性: 32.85036 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.9
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7