2-(4-methylphenoxy)-1-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 532811
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)COc2ccc(cc2)C)CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)COc1ccc(cc1)C)C
• InChI: InChI=1S/C21H33N3O2/c1-17-4-6-20(7-5-17)26-16-21(25)24-10-8-19(9-11-24)18(2)23-14-12-22(3)13-15-23/h4-7,18-19H,8-16H2,1-3H3
• InChIKey: IRYYUVBSBOMQCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenoxy)-1-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-methylphenoxy)-1-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-methyl-4-(1-{1-[(4-methylphenoxy)acetyl]-4-piperidinyl}ethyl)piperazine

理论计算性质

JChem

• Acid pKa: 16.586504
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1361395
• LogD (pH = 7.4): 0.27828154
• Log P: 2.1984901
• 摩尔折射率: 106.0006 cm^3
• 极化性: 41.358635 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 1.82
• LOG S: -3.38
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5