({3-[2-(1-cyclohexanecarbonylpiperidin-2-yl)ethoxy]phenyl}methyl)(methyl)(quinolin-8-ylmethyl)amine

• ChemBase编号: 739531
• 分子式: C32H41N3O2
• 平均质量: 499.68684
• 单一同位素质量: 499.31987757
• SMILES: N1(C(=O)C2CCCCC2)C(CCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)CCCC1
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCC1CCCCN1C(=O)C1CCCCC1
• InChI: InChI=1S/C32H41N3O2/c1-34(24-28-14-8-13-26-15-9-19-33-31(26)28)23-25-10-7-17-30(22-25)37-21-18-29-16-5-6-20-35(29)32(36)27-11-3-2-4-12-27/h7-10,13-15,17,19,22,27,29H,2-6,11-12,16,18,20-21,23-24H2,1H3
• InChIKey: WDZBAQZOGHXOBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[2-(1-cyclohexanecarbonylpiperidin-2-yl)ethoxy]phenyl}methyl)(methyl)(quinolin-8-ylmethyl)amine
• IUPAC传统名: ({3-[2-(1-cyclohexanecarbonylpiperidin-2-yl)ethoxy]phenyl}methyl)(methyl)(quinolin-8-ylmethyl)amine
• 别名: (3-{2-[1-(cyclohexylcarbonyl)-2-piperidinyl]ethoxy}benzyl)methyl(8-quinolinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.976684
• LogD (pH = 7.4): 4.69588
• Log P: 5.968233
• 摩尔折射率: 149.7679 cm^3
• 极化性: 59.85988 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 5.62
• LOG S: -6.17
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9