4-{1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine

• ChemBase编号: 823916
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1)c1cc(c(cc1)C)C
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)C1CCN(CC1)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C24H35N3O3/c1-18-3-4-21(17-19(18)2)24(29)26-11-7-22(8-12-26)25-9-5-20(6-10-25)23(28)27-13-15-30-16-14-27/h3-4,17,20,22H,5-16H2,1-2H3
• InChIKey: CPLHKBACQURKEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine
• 别名: 1'-(3,4-dimethylbenzoyl)-4-(4-morpholinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4589124
• LogD (pH = 7.4): 0.04532699
• Log P: 1.8199068
• 摩尔折射率: 119.5353 cm^3
• 极化性: 45.55557 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.47
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3