5-butyl-4-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 329781
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C(=O)CN(C(=O)CCn2c(ncc2)C)C(C1)CCCC)c1cc(ccc1)C
• Canonical SMILES: CCCCC1CN(c2cccc(c2)C)C(=O)CN1C(=O)CCn1ccnc1C
• InChI: InChI=1S/C22H30N4O2/c1-4-5-8-20-15-25(19-9-6-7-17(2)14-19)22(28)16-26(20)21(27)10-12-24-13-11-23-18(24)3/h6-7,9,11,13-14,20H,4-5,8,10,12,15-16H2,1-3H3
• InChIKey: KODDWVOKEYPNDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-4-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-1-(3-methylphenyl)piperazin-2-one
• IUPAC传统名: 5-butyl-4-[3-(2-methylimidazol-1-yl)propanoyl]-1-(3-methylphenyl)piperazin-2-one
• 别名: 5-butyl-4-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-1-(3-methylphenyl)-2-piperazinone

理论计算性质

Provided by Chembridge

• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.52

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.290491
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4909346
• LogD (pH = 7.4): 2.2596903
• Log P: 2.5034046
• 摩尔折射率: 109.4446 cm^3
• 极化性: 42.19767 Å^3
• 极化表面积: 58.44 Å^2