2,6-dimethyl-4-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}quinoline

• ChemBase编号: 772094
• 分子式: C28H34N4O
• 平均质量: 442.59576
• 单一同位素质量: 442.27326173
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C28H34N4O/c1-20-10-11-26-24(17-20)25(18-22(3)29-26)28(33)32-12-6-8-23(19-32)30-13-15-31(16-14-30)27-9-5-4-7-21(27)2/h4-5,7,9-11,17-18,23H,6,8,12-16,19H2,1-3H3
• InChIKey: YWFLWLKDSWNFJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}quinoline
• IUPAC传统名: 2,6-dimethyl-4-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}quinoline
• 别名: 2,6-dimethyl-4-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6418037
• LogD (pH = 7.4): 4.3458843
• Log P: 4.8095546
• 摩尔折射率: 135.3039 cm^3
• 极化性: 52.500504 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.45
• LOG S: -6.18
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3