[(3-{2-[1-(4-methoxybenzoyl)piperidin-2-yl]ethoxy}phenyl)methyl](methyl)(quinolin-8-ylmethyl)amine

• ChemBase编号: 320684
• 分子式: C33H37N3O3
• 平均质量: 523.66518
• 单一同位素质量: 523.28349206
• SMILES: N1(C(=O)c2ccc(cc2)OC)C(CCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)CCCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCCCC1CCOc1cccc(c1)CN(Cc1cccc2c1nccc2)C
• InChI: InChI=1S/C33H37N3O3/c1-35(24-28-10-6-9-26-11-7-19-34-32(26)28)23-25-8-5-13-31(22-25)39-21-18-29-12-3-4-20-36(29)33(37)27-14-16-30(38-2)17-15-27/h5-11,13-17,19,22,29H,3-4,12,18,20-21,23-24H2,1-2H3
• InChIKey: JPWBERJMXKUKJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{2-[1-(4-methoxybenzoyl)piperidin-2-yl]ethoxy}phenyl)methyl](methyl)(quinolin-8-ylmethyl)amine
• IUPAC传统名: [(3-{2-[1-(4-methoxybenzoyl)piperidin-2-yl]ethoxy}phenyl)methyl](methyl)(quinolin-8-ylmethyl)amine
• 别名: (3-{2-[1-(4-methoxybenzoyl)-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): 2.559689
• LogD (pH = 7.4): 4.278881
• Log P: 5.5512342
• 摩尔折射率: 155.6994 cm^3
• 极化性: 61.41358 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.51
• LOG S: -5.66
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9