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

• ChemBase编号: 860294
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: N1(C(=O)CCC(C1)(CCC=C(C)C)C)CCn1nc(cc1)C
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)CCn1ccc(n1)C)C
• InChI: InChI=1S/C18H29N3O/c1-15(2)6-5-9-18(4)10-7-17(22)20(14-18)12-13-21-11-8-16(3)19-21/h6,8,11H,5,7,9-10,12-14H2,1-4H3
• InChIKey: HFXJYKDVRUOVRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• IUPAC传统名: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-[2-(3-methylpyrazol-1-yl)ethyl]piperidin-2-one
• 别名: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-[2-(3-methyl-1H-pyrazol-1-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): 2.8512185
• LogD (pH = 7.4): 2.852261
• Log P: 2.8522744
• 摩尔折射率: 102.0118 cm^3
• 极化性: 34.918446 Å^3
• 极化表面积: 38.13 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: 4.12
• LOG S: -5.14
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6