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

• ChemBase编号: 696361
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1(C(=O)CCC(C1)(CCC=C(C)C)C)Cc1n(cnc1)CCOC
• Canonical SMILES: COCCn1cncc1CN1CC(C)(CCC=C(C)C)CCC1=O
• InChI: InChI=1S/C19H31N3O2/c1-16(2)6-5-8-19(3)9-7-18(23)22(14-19)13-17-12-20-15-21(17)10-11-24-4/h6,12,15H,5,7-11,13-14H2,1-4H3
• InChIKey: NSDQRRNNTOWTKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• IUPAC传统名: 1-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• 别名: 1-{[1-(2-methoxyethyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7225232
• LogD (pH = 7.4): 2.1627345
• Log P: 2.1940281
• 摩尔折射率: 97.813 cm^3
• 极化性: 37.452698 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.71
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8