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

• ChemBase编号: 747532
• 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)CCCn1cncc1
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)CCCn1cncc1)C
• InChI: InChI=1S/C18H29N3O/c1-16(2)6-4-8-18(3)9-7-17(22)21(14-18)12-5-11-20-13-10-19-15-20/h6,10,13,15H,4-5,7-9,11-12,14H2,1-3H3
• InChIKey: MLYRADOSXUCNER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-imidazol-1-yl)propyl]-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• IUPAC传统名: 1-[3-(imidazol-1-yl)propyl]-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• 别名: 1-[3-(1H-imidazol-1-yl)propyl]-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): 1.9253738
• LogD (pH = 7.4): 2.3895447
• Log P: 2.45821
• 摩尔折射率: 91.2338 cm^3
• 极化性: 35.005592 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: 3.5
• LOG S: -5.09
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7