3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 830418
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C25H32N4O3/c1-27-12-6-13-28(16-15-27)24(30)18-23-25(31)26-11-14-29(23)19-20-7-5-10-22(17-20)32-21-8-3-2-4-9-21/h2-5,7-10,17,23H,6,11-16,18-19H2,1H3,(H,26,31)
• InChIKey: YFLXQAPDAYVPJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-(3-phenoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.941529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.594371
• LogD (pH = 7.4): 0.8410321
• Log P: 1.6125628
• 摩尔折射率: 124.7364 cm^3
• 极化性: 48.60529 Å^3
• 极化表面积: 65.12 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: 3.72
• LOG S: -1.63
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6