3-(2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)-4-(3-methylbutyl)piperazin-2-one

• ChemBase编号: 659023
• 分子式: C20H34N6O2
• 平均质量: 390.52296
• 单一同位素质量: 390.27432436
• SMILES: C(C(=O)N1CCN(Cc2n(ccn2)C)CC1)C1C(=O)NCCN1CCC(C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N1CCN(CC1)Cc1nccn1C)C
• InChI: InChI=1S/C20H34N6O2/c1-16(2)4-7-25-9-6-22-20(28)17(25)14-19(27)26-12-10-24(11-13-26)15-18-21-5-8-23(18)3/h5,8,16-17H,4,6-7,9-15H2,1-3H3,(H,22,28)
• InChIKey: RQWYRJAIXCGYKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)-4-(3-methylbutyl)piperazin-2-one
• IUPAC传统名: 4-(3-methylbutyl)-3-(2-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)piperazin-2-one
• 别名: 4-(3-methylbutyl)-3-(2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}-2-oxoethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.417243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6556551
• LogD (pH = 7.4): -0.47587535
• Log P: -0.15839356
• 摩尔折射率: 109.2309 cm^3
• 极化性: 42.390686 Å^3
• 极化表面积: 73.71 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: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -0.21
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 6