2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-[2-(pyrrolidin-1-yl)ethyl]acetamide

• ChemBase编号: 355816
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1CCCC1)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCCN1CCCC1
• InChI: InChI=1S/C25H32N4O3/c30-24(26-11-15-28-13-4-5-14-28)18-23-25(31)27-12-16-29(23)19-20-7-6-10-22(17-20)32-21-8-2-1-3-9-21/h1-3,6-10,17,23H,4-5,11-16,18-19H2,(H,26,30)(H,27,31)
• InChIKey: IFZGHXSOXCIXKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-[2-(pyrrolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-[2-(pyrrolidin-1-yl)ethyl]acetamide
• 别名: 2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.776598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7103982
• LogD (pH = 7.4): 0.70011926
• Log P: 1.9062494
• 摩尔折射率: 124.4843 cm^3
• 极化性: 48.60529 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.25
• LOG S: -2.34
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 9