N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 763020
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCN(CC1)CCOC)Cc1c(C)cccc1
• Canonical SMILES: COCCN1CCC(CC1)CNC(=O)CC1C(=O)NCCN1Cc1ccccc1C
• InChI: InChI=1S/C23H36N4O3/c1-18-5-3-4-6-20(18)17-27-12-9-24-23(29)21(27)15-22(28)25-16-19-7-10-26(11-8-19)13-14-30-2/h3-6,19,21H,7-17H2,1-2H3,(H,24,29)(H,25,28)
• InChIKey: DWWGTUNAAQUCHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.395887
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.606111
• LogD (pH = 7.4): -0.73174614
• Log P: 0.93537295
• 摩尔折射率: 119.0372 cm^3
• 极化性: 46.261063 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: 2.07
• LOG S: -0.55
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8