N-[4-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)phenyl]acetamide

• ChemBase编号: 383469
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: C(=O)(c1c(OC2CCN(Cc3ccc(NC(=O)C)cc3)CC2)cccc1)N1CCCCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(CC1)Oc1ccccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C26H33N3O3/c1-20(30)27-22-11-9-21(10-12-22)19-28-17-13-23(14-18-28)32-25-8-4-3-7-24(25)26(31)29-15-5-2-6-16-29/h3-4,7-12,23H,2,5-6,13-19H2,1H3,(H,27,30)
• InChIKey: SHRHMLBBSVOFDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28268638
• LogD (pH = 7.4): 2.0564373
• Log P: 2.9529228
• 摩尔折射率: 128.4617 cm^3
• 极化性: 48.63372 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.88
• LOG S: -5.15
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6