1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one

• ChemBase编号: 848649
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: N1(C(=O)CCC(C1)(CCC=C(C)C)C)CCc1nc(sc1)N
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)CCc1csc(n1)N)C
• InChI: InChI=1S/C17H27N3OS/c1-13(2)5-4-8-17(3)9-6-15(21)20(12-17)10-7-14-11-22-16(18)19-14/h5,11H,4,6-10,12H2,1-3H3,(H2,18,19)
• InChIKey: UNWFGLJJXMZDRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• IUPAC传统名: 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• 别名: 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 16.73151
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9893737
• LogD (pH = 7.4): 3.0475993
• Log P: 3.048398
• 摩尔折射率: 92.5998 cm^3
• 极化性: 35.25341 Å^3
• 极化表面积: 59.22 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: 2
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.46
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 6