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

• ChemBase编号: 657917
• 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)Cc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CN1CC(C)(CCC=C(C)C)CCC1=O
• InChI: InChI=1S/C18H29N3O/c1-5-20-14-19-11-16(20)12-21-13-18(4,10-8-17(21)22)9-6-7-15(2)3/h7,11,14H,5-6,8-10,12-13H2,1-4H3
• InChIKey: XIEGPMUICLGMPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• IUPAC传统名: 1-[(3-ethylimidazol-4-yl)methyl]-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• 别名: 1-[(1-ethyl-1H-imidazol-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): 2.1221874
• LogD (pH = 7.4): 2.565166
• Log P: 2.5978117
• 摩尔折射率: 91.5181 cm^3
• 极化性: 34.92132 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: 3.15
• LOG S: -5.14
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6