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

• ChemBase编号: 514456
• 分子式: C16H27N3OS
• 平均质量: 309.47008
• 单一同位素质量: 309.1874835
• SMILES: n1c(c(sc1CC)CNC(=O)CCCN1CCCCC1)C
• Canonical SMILES: CCc1nc(c(s1)CNC(=O)CCCN1CCCCC1)C
• InChI: InChI=1S/C16H27N3OS/c1-3-16-18-13(2)14(21-16)12-17-15(20)8-7-11-19-9-5-4-6-10-19/h3-12H2,1-2H3,(H,17,20)
• InChIKey: YSBONPBJBZRLJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.617485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4552224
• LogD (pH = 7.4): -0.17020501
• Log P: 1.9316024
• 摩尔折射率: 87.6522 cm^3
• 极化性: 33.884766 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: 2.25
• LOG S: -3.38
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7