1-[3-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)phenyl]ethan-1-one

• ChemBase编号: 431808
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: C(=O)(c1c(OC2CCN(Cc3cc(C(=O)C)ccc3)CC2)cccc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1cccc(c1)C(=O)C)N1CCCCC1
• InChI: InChI=1S/C26H32N2O3/c1-20(29)22-9-7-8-21(18-22)19-27-16-12-23(13-17-27)31-25-11-4-3-10-24(25)26(30)28-14-5-2-6-15-28/h3-4,7-11,18,23H,2,5-6,12-17,19H2,1H3
• InChIKey: QHRDXBAHBQPHAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)phenyl]ethanone
• 别名: 1-[3-({4-[2-(1-piperidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.06052
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4935304
• LogD (pH = 7.4): 3.0276446
• Log P: 3.2728598
• 摩尔折射率: 124.0015 cm^3
• 极化性: 47.491623 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.17
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6