2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase编号: 331322
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCN1C(=O)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C21H30N4O4/c1-29-17-6-2-5-16(13-17)15-25-12-9-23-21(28)18(25)14-19(26)22-8-4-11-24-10-3-7-20(24)27/h2,5-6,13,18H,3-4,7-12,14-15H2,1H3,(H,22,26)(H,23,28)
• InChIKey: DIQHBXJJYJJGIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• 别名: 2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[3-(2-oxo-1-pyrrolidinyl)propyl]acetamide

理论计算性质

JChem

• 极化性: 42.348923 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.005437
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4049126
• LogD (pH = 7.4): -0.66902447
• Log P: -0.6436495
• 摩尔折射率: 109.1976 cm^3

Provided by Chembridge

• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -0.21