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

• ChemBase编号: 493480
• 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(Cc3cc(C(=O)C)ccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)C1CCN(CC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C24H35N3O3/c1-19(28)22-4-2-3-20(17-22)18-25-9-7-23(8-10-25)26-11-5-21(6-12-26)24(29)27-13-15-30-16-14-27/h2-4,17,21,23H,5-16,18H2,1H3
• InChIKey: FHCXVVYPTVQZOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)phenyl]ethanone
• 别名: 1-(3-{[4-(4-morpholinylcarbonyl)-1,4'-bipiperidin-1'-yl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.06052
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8695846
• LogD (pH = 7.4): -0.72564167
• Log P: 0.99411595
• 摩尔折射率: 119.5266 cm^3
• 极化性: 46.291553 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.44
• LOG S: -0.4
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5