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

• ChemBase编号: 609491
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: C(C1N(Cc2cc(OC)ccc2)CCNC1=O)C(=O)N(CCN1CCCCC1)C
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)N(CCN1CCCCC1)C
• InChI: InChI=1S/C22H34N4O3/c1-24(13-14-25-10-4-3-5-11-25)21(27)16-20-22(28)23-9-12-26(20)17-18-7-6-8-19(15-18)29-2/h6-8,15,20H,3-5,9-14,16-17H2,1-2H3,(H,23,28)
• InChIKey: QDIKAJPVSCXZPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.081583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8229241
• LogD (pH = 7.4): -0.31515142
• Log P: 0.9165356
• 摩尔折射率: 114.2044 cm^3
• 极化性: 44.480316 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 3.13
• LOG S: 0.02
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7