3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 347189
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N1CCCCCCC1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N1CCCCCCC1
• InChI: InChI=1S/C22H33N3O4/c1-28-19-9-8-17(14-20(19)29-2)16-25-13-10-23-22(27)18(25)15-21(26)24-11-6-4-3-5-7-12-24/h8-9,14,18H,3-7,10-13,15-16H2,1-2H3,(H,23,27)
• InChIKey: RQBRHMFAMHGPJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(1-azocanyl)-2-oxoethyl]-4-(3,4-dimethoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.976532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1109784
• LogD (pH = 7.4): 1.6169544
• Log P: 1.6293572
• 摩尔折射率: 111.8505 cm^3
• 极化性: 43.63999 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -0.75
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4