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

• ChemBase编号: 452793
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(Cc3nc4c(cc3)cccc4)CCC2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C26H32N4O/c1-31-26-11-5-4-10-25(26)30-17-15-29(16-18-30)23-8-6-14-28(20-23)19-22-13-12-21-7-2-3-9-24(21)27-22/h2-5,7,9-13,23H,6,8,14-20H2,1H3
• InChIKey: HWSRVXMADSQESV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.359751
• LogD (pH = 7.4): 3.1695213
• Log P: 4.218547
• 摩尔折射率: 126.2419 cm^3
• 极化性: 50.284184 Å^3
• 极化表面积: 31.84 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: 3.67
• LOG S: -3.37
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 4