1-(2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetyl)piperidine-4-carboxamide

• ChemBase编号: 666647
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)C(=O)N)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C25H30N4O4/c26-24(31)19-9-12-28(13-10-19)23(30)16-22-25(32)27-11-14-29(22)17-18-5-4-8-21(15-18)33-20-6-2-1-3-7-20/h1-8,15,19,22H,9-14,16-17H2,(H2,26,31)(H,27,32)
• InChIKey: MTWVAOVCSBQIQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetyl)piperidine-4-carboxamide
• 别名: 1-{[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]acetyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.725131
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28494143
• LogD (pH = 7.4): 0.951007
• Log P: 0.97165143
• 摩尔折射率: 124.025 cm^3
• 极化性: 48.295612 Å^3
• 极化表面积: 104.97 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: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -1.83
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 7