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

• ChemBase编号: 458755
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(C(=O)CCC(C1)(CCC=C(C)C)C)CCCc1cn(nc1)C
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)CCCc1cnn(c1)C)C
• InChI: InChI=1S/C19H31N3O/c1-16(2)7-5-10-19(3)11-9-18(23)22(15-19)12-6-8-17-13-20-21(4)14-17/h7,13-14H,5-6,8-12,15H2,1-4H3
• InChIKey: GWLDIIIFCCNWRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• IUPAC传统名: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-[3-(1-methylpyrazol-4-yl)propyl]piperidin-2-one
• 别名: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propyl]piperidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3767822
• LogD (pH = 7.4): 3.3768852
• Log P: 3.3768864
• 摩尔折射率: 107.2999 cm^3
• 极化性: 36.76011 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.97
• LOG S: -5.66
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7