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

• ChemBase编号: 510859
• 分子式: C27H34N4O
• 平均质量: 430.58506
• 单一同位素质量: 430.27326173
• SMILES: N1(c2c(C)cccc2)CCN(C2CN(Cc3nc4c(OC)cccc4cc3)CCC2)CC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C27H34N4O/c1-21-7-3-4-10-25(21)31-17-15-30(16-18-31)24-9-6-14-29(20-24)19-23-13-12-22-8-5-11-26(32-2)27(22)28-23/h3-5,7-8,10-13,24H,6,9,14-20H2,1-2H3
• InChIKey: CRMCJVAOZXVJKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-({3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}methyl)quinoline
• IUPAC传统名: 8-methoxy-2-({3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}methyl)quinoline
• 别名: 8-methoxy-2-({3-[4-(2-methylphenyl)-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): 1.815983
• LogD (pH = 7.4): 3.6099715
• Log P: 4.731968
• 摩尔折射率: 131.2831 cm^3
• 极化性: 52.054855 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: 4.59
• LOG S: -3.63
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 4