2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(morpholin-4-yl)ethyl]acetamide

• ChemBase编号: 821308
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1CCOCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCCN1CCOCC1
• InChI: InChI=1S/C20H30N4O4/c1-27-17-4-2-3-16(13-17)15-24-8-6-22-20(26)18(24)14-19(25)21-5-7-23-9-11-28-12-10-23/h2-4,13,18H,5-12,14-15H2,1H3,(H,21,25)(H,22,26)
• InChIKey: JLOAGEOSIAJAQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(morpholin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(morpholin-4-yl)ethyl]acetamide
• 别名: 2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(4-morpholinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.022276
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9323583
• LogD (pH = 7.4): -0.42916268
• Log P: -0.37600702
• 摩尔折射率: 106.2402 cm^3
• 极化性: 41.50863 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.42
• LOG S: 0.69
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7