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

• ChemBase编号: 396186
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(Cc3ccc(NC(=O)C)cc3)CCC2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C25H34N4O2/c1-20(30)26-22-11-9-21(10-12-22)18-27-13-5-6-23(19-27)28-14-16-29(17-15-28)24-7-3-4-8-25(24)31-2/h3-4,7-12,23H,5-6,13-19H2,1-2H3,(H,26,30)
• InChIKey: UOSHCDHVTQJRLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.35508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09102314
• LogD (pH = 7.4): 1.5884806
• Log P: 3.2171304
• 摩尔折射率: 127.7058 cm^3
• 极化性: 48.47782 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.69
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5