({3-[2-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-2-yl)ethoxy]phenyl}methyl)(methyl)(quinolin-8-ylmethyl)amine

• ChemBase编号: 820894
• 分子式: C33H35N5O2
• 平均质量: 533.6633
• 单一同位素质量: 533.27907539
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1C(CCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)CCCC1
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C33H35N5O2/c1-36(23-27-11-7-10-26-12-8-17-34-32(26)27)22-25-9-6-14-29(21-25)40-20-16-28-13-2-5-19-38(28)33(39)30-24-37-18-4-3-15-31(37)35-30/h3-4,6-12,14-15,17-18,21,24,28H,2,5,13,16,19-20,22-23H2,1H3
• InChIKey: HBBHKOAZCVXDBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[2-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-2-yl)ethoxy]phenyl}methyl)(methyl)(quinolin-8-ylmethyl)amine
• IUPAC传统名: ({3-[2-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-2-yl)ethoxy]phenyl}methyl)(methyl)(quinolin-8-ylmethyl)amine
• 别名: (3-{2-[1-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-2-piperidinyl]ethoxy}benzyl)methyl(8-quinolinylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8850328
• LogD (pH = 7.4): 3.6086495
• Log P: 4.881059
• 摩尔折射率: 158.7426 cm^3
• 极化性: 61.853012 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.69
• LOG S: -6.18
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 9