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

• ChemBase编号: 380131
• 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)NCCN1C(=O)CCCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCCN1CCCCC1=O
• InChI: InChI=1S/C21H30N4O4/c1-29-17-6-4-5-16(13-17)15-25-12-9-23-21(28)18(25)14-19(26)22-8-11-24-10-3-2-7-20(24)27/h4-6,13,18H,2-3,7-12,14-15H2,1H3,(H,22,26)(H,23,28)
• InChIKey: AWAWBEXEZQVXKB-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-(2-oxopiperidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide
• 别名: 2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(2-oxo-1-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.873978
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0203037
• LogD (pH = 7.4): -0.28441724
• Log P: -0.2590406
• 摩尔折射率: 108.9332 cm^3
• 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -0.31
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7