2-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}acetamide

• ChemBase编号: 649800
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C2CN(CC(=O)N)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C18H28N4O2/c1-24-17-6-4-15(5-7-17)21-9-11-22(12-10-21)16-3-2-8-20(13-16)14-18(19)23/h4-7,16H,2-3,8-14H2,1H3,(H2,19,23)
• InChIKey: YCIBVZMAZMXFHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}acetamide
• 别名: 2-{3-[4-(4-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.342491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6997855
• LogD (pH = 7.4): 0.097405836
• Log P: 0.9259877
• 摩尔折射率: 96.137 cm^3
• 极化性: 37.045574 Å^3
• 极化表面积: 62.04 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: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.08
• 极化表面积: 62.04 Å^2
• 可自由旋转的化学键: 5