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

• ChemBase编号: 693633
• 分子式: C17H29N3OS
• 平均质量: 323.49666
• 单一同位素质量: 323.20313356
• SMILES: n1c(c(sc1CCC)CNC(=O)CC1CCN(CC1)CC)C
• Canonical SMILES: CCCc1sc(c(n1)C)CNC(=O)CC1CCN(CC1)CC
• InChI: InChI=1S/C17H29N3OS/c1-4-6-17-19-13(3)15(22-17)12-18-16(21)11-14-7-9-20(5-2)10-8-14/h14H,4-12H2,1-3H3,(H,18,21)
• InChIKey: LEHBDZRPMZUEMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.656749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0849372
• LogD (pH = 7.4): 0.48650032
• Log P: 2.1406677
• 摩尔折射率: 92.2778 cm^3
• 极化性: 35.72431 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.74
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7