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

• ChemBase编号: 628444
• 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)CCC1CN(CCC1)C)C
• Canonical SMILES: CCc1nc(c(s1)CNC(=O)CCC1CCCN(C1)C)C
• InChI: InChI=1S/C16H27N3OS/c1-4-16-18-12(2)14(21-16)10-17-15(20)8-7-13-6-5-9-19(3)11-13/h13H,4-11H2,1-3H3,(H,17,20)
• InChIKey: PVABEHWZTKWVIK-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]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.618047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3831223
• LogD (pH = 7.4): 0.16718088
• Log P: 1.8618135
• 摩尔折射率: 87.4522 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.04
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6