2-methoxy-1-(4-methyl-2-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 636390
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C1(N(C(=O)COC)CCN(C1)C)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: COCC(=O)N1CCN(CC1C(=O)N1CCN(CC1)Cc1cccc(c1)C)C
• InChI: InChI=1S/C21H32N4O3/c1-17-5-4-6-18(13-17)14-23-8-10-24(11-9-23)21(27)19-15-22(2)7-12-25(19)20(26)16-28-3/h4-6,13,19H,7-12,14-16H2,1-3H3
• InChIKey: QGZYHCGNAGRLBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-methyl-2-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-methyl-2-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}piperazin-1-yl)ethanone
• 别名: 1-(methoxyacetyl)-4-methyl-2-{[4-(3-methylbenzyl)-1-piperazinyl]carbonyl}piperazine

理论计算性质

JChem

• Acid pKa: 17.718288
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4408388
• LogD (pH = 7.4): 0.23163918
• Log P: 0.50542504
• 摩尔折射率: 109.9122 cm^3
• 极化性: 42.580326 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -3.09
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5