1-(4-methoxyphenyl)-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperazin-2-one

• ChemBase编号: 742916
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)CN(C(=O)CN2CCN(CCC2)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)CN1CCCN(CC1)C
• InChI: InChI=1S/C19H28N4O3/c1-20-8-3-9-21(11-10-20)14-18(24)22-12-13-23(19(25)15-22)16-4-6-17(26-2)7-5-16/h4-7H,3,8-15H2,1-2H3
• InChIKey: LGIGFJHTKKMVHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-4-[(4-methyl-1,4-diazepan-1-yl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.30693
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3086598
• LogD (pH = 7.4): -1.570949
• Log P: -0.33720332
• 摩尔折射率: 100.5758 cm^3
• 极化性: 38.951336 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.44
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4