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

• ChemBase编号: 327505
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N(CCN1CCCC1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC)CCN1CCCC1
• InChI: InChI=1S/C23H36N4O3/c1-4-26(14-13-25-10-5-6-11-25)22(28)16-20-23(29)24-9-12-27(20)17-19-7-8-21(30-3)18(2)15-19/h7-8,15,20H,4-6,9-14,16-17H2,1-3H3,(H,24,29)
• InChIKey: WHCHCIPGQITYAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.068861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5383036
• LogD (pH = 7.4): -0.005450199
• Log P: 1.3421963
• 摩尔折射率: 119.3932 cm^3
• 极化性: 46.244957 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 3.6
• LOG S: -0.73
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7