N-[2-(1-ethylpiperidin-4-yl)ethyl]-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 425316
• 分子式: C24H38N4O3
• 平均质量: 430.58352
• 单一同位素质量: 430.2943911
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC1CCN(CC1)CC)Cc1cc(c(cc1)OC)C
• Canonical SMILES: CCN1CCC(CC1)CCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C24H38N4O3/c1-4-27-12-8-19(9-13-27)7-10-25-23(29)16-21-24(30)26-11-14-28(21)17-20-5-6-22(31-3)18(2)15-20/h5-6,15,19,21H,4,7-14,16-17H2,1-3H3,(H,25,29)(H,26,30)
• InChIKey: WCPHGAMOZPRRIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethylpiperidin-4-yl)ethyl]-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[2-(1-ethylpiperidin-4-yl)ethyl]-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-(1-ethyl-4-piperidinyl)ethyl]-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.0115595
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7320697
• LogD (pH = 7.4): -0.70817506
• Log P: 1.5481001
• 摩尔折射率: 123.8835 cm^3
• 极化性: 48.08588 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: 3.05
• LOG S: -1.72
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7