({4-[2-(1-cyclohexanecarbonylpiperidin-2-yl)ethoxy]phenyl}methyl)(methyl)(quinolin-5-ylmethyl)amine

• ChemBase编号: 503892
• 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(CCOc2ccc(CN(Cc3c4c(nccc4)ccc3)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1ccc(cc1)OCCC1CCCCN1C(=O)C1CCCCC1
• InChI: InChI=1S/C32H41N3O2/c1-34(24-27-11-7-14-31-30(27)13-8-20-33-31)23-25-15-17-29(18-16-25)37-22-19-28-12-5-6-21-35(28)32(36)26-9-3-2-4-10-26/h7-8,11,13-18,20,26,28H,2-6,9-10,12,19,21-24H2,1H3
• InChIKey: MWUQCTLNOXGFHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[2-(1-cyclohexanecarbonylpiperidin-2-yl)ethoxy]phenyl}methyl)(methyl)(quinolin-5-ylmethyl)amine
• IUPAC传统名: ({4-[2-(1-cyclohexanecarbonylpiperidin-2-yl)ethoxy]phenyl}methyl)(methyl)(quinolin-5-ylmethyl)amine
• 别名: (4-{2-[1-(cyclohexylcarbonyl)-2-piperidinyl]ethoxy}benzyl)methyl(5-quinolinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.763475
• LogD (pH = 7.4): 4.3559012
• Log P: 5.968233
• 摩尔折射率: 149.7679 cm^3
• 极化性: 59.85951 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: -6.05
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9