2-(3-methylphenyl)-1-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 371934
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: C(=O)(N1CCOCC1)C1CCN(C2CCN(C(=O)Cc3cc(ccc3)C)CC2)CC1
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1CCC(CC1)N1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H35N3O3/c1-19-3-2-4-20(17-19)18-23(28)26-11-7-22(8-12-26)25-9-5-21(6-10-25)24(29)27-13-15-30-16-14-27/h2-4,17,21-22H,5-16,18H2,1H3
• InChIKey: YZSWQTUXJLBKKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylphenyl)-1-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-methylphenyl)-1-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: 1'-[(3-methylphenyl)acetyl]-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): -1.9951049
• LogD (pH = 7.4): -0.4950336
• Log P: 1.2866509
• 摩尔折射率: 118.5455 cm^3
• 极化性: 45.847702 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -1.78
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4