5-methyl-5-(4-methylpent-3-en-1-yl)-1-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}piperidin-2-one

• ChemBase编号: 614359
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: c1(nc(cs1)CN1C(=O)CCC(C1)(CCC=C(C)C)C)N1CCOCC1
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1csc(n1)N1CCOCC1)C
• InChI: InChI=1S/C20H31N3O2S/c1-16(2)5-4-7-20(3)8-6-18(24)23(15-20)13-17-14-26-19(21-17)22-9-11-25-12-10-22/h5,14H,4,6-13,15H2,1-3H3
• InChIKey: JBOMVQJAGFUQJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5295017
• LogD (pH = 7.4): 3.5298502
• Log P: 3.5298545
• 摩尔折射率: 106.7031 cm^3
• 极化性: 40.750076 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.59
• LOG S: -6.05
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6