2-[4-(3-methylphenyl)piperazin-1-yl]-N-[(1-methylpiperidin-3-yl)methyl]acetamide

• ChemBase编号: 552662
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(c2cc(ccc2)C)CCN(CC(=O)NCC2CN(CCC2)C)CC1
• Canonical SMILES: CN1CCCC(C1)CNC(=O)CN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C20H32N4O/c1-17-5-3-7-19(13-17)24-11-9-23(10-12-24)16-20(25)21-14-18-6-4-8-22(2)15-18/h3,5,7,13,18H,4,6,8-12,14-16H2,1-2H3,(H,21,25)
• InChIKey: LBAIRUBQSHQYSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-methylphenyl)piperazin-1-yl]-N-[(1-methylpiperidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-[4-(3-methylphenyl)piperazin-1-yl]-N-[(1-methylpiperidin-3-yl)methyl]acetamide
• 别名: 2-[4-(3-methylphenyl)piperazin-1-yl]-N-[(1-methylpiperidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.819154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.276928
• LogD (pH = 7.4): 0.27635074
• Log P: 1.8655111
• 摩尔折射率: 104.5517 cm^3
• 极化性: 39.984993 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.01
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5