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

• ChemBase编号: 659251
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(c2c(C)cccc2)CCN(C2CN(CC(=O)N)CCC2)CC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C18H28N4O/c1-15-5-2-3-7-17(15)22-11-9-21(10-12-22)16-6-4-8-20(13-16)14-18(19)23/h2-3,5,7,16H,4,6,8-14H2,1H3,(H2,19,23)
• InChIKey: HKFMITUOXCLTGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.336706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0493138
• LogD (pH = 7.4): 0.74809515
• Log P: 1.5970803
• 摩尔折射率: 94.715 cm^3
• 极化性: 36.297512 Å^3
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.52
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 4