N-[(4-methylphenyl)methyl]-3-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}propanamide

• ChemBase编号: 414645
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: N1(CC2CCN(CC2)C)CCN(CCC(=O)NCc2ccc(cc2)C)CC1
• Canonical SMILES: CN1CCC(CC1)CN1CCN(CC1)CCC(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C22H36N4O/c1-19-3-5-20(6-4-19)17-23-22(27)9-12-25-13-15-26(16-14-25)18-21-7-10-24(2)11-8-21/h3-6,21H,7-18H2,1-2H3,(H,23,27)
• InChIKey: AQSRKTJTTAOYHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methylphenyl)methyl]-3-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}propanamide
• IUPAC传统名: N-[(4-methylphenyl)methyl]-3-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}propanamide
• 别名: N-(4-methylbenzyl)-3-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.806025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.4572496
• LogD (pH = 7.4): -1.4231914
• Log P: 1.8943199
• 摩尔折射率: 113.464 cm^3
• 极化性: 44.064697 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.4
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7