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

• ChemBase编号: 730963
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: N1(C(=O)CCC(C1)(CCC=C(C)C)C)CCc1ncsc1
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)CCc1cscn1)C
• InChI: InChI=1S/C17H26N2OS/c1-14(2)5-4-8-17(3)9-6-16(20)19(12-17)10-7-15-11-21-13-18-15/h5,11,13H,4,6-10,12H2,1-3H3
• InChIKey: UXZCKQHVGMBFSO-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-(1,3-thiazol-4-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one
• 别名: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1927848
• LogD (pH = 7.4): 3.1930702
• Log P: 3.193074
• 摩尔折射率: 88.4261 cm^3
• 极化性: 34.118393 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 3.81
• LOG S: -5.49
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6