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

• ChemBase编号: 454526
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: c1(n(nc(c1)C)C)CN1C(=O)CCC(C1)(CCC=C(C)C)C
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1cc(nn1C)C)C
• InChI: InChI=1S/C18H29N3O/c1-14(2)7-6-9-18(4)10-8-17(22)21(13-18)12-16-11-15(3)19-20(16)5/h7,11H,6,8-10,12-13H2,1-5H3
• InChIKey: ALKTWEUSUWXWPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6941814
• LogD (pH = 7.4): 2.695017
• Log P: 2.6950278
• 摩尔折射率: 102.4129 cm^3
• 极化性: 34.834435 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.45
• LOG S: -5.19
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5