1-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}piperidin-4-ol

• ChemBase编号: 711013
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(N2CCC(CC2)O)cc1
• Canonical SMILES: OC1CCN(CC1)c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H26N4O3/c26-17-5-10-24(11-6-17)20-4-3-16(14-23-20)21(27)25-12-7-18(8-13-25)28-19-2-1-9-22-15-19/h1-4,9,14-15,17-18,26H,5-8,10-13H2
• InChIKey: VWPIXHNSJOGCKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}piperidin-4-ol
• IUPAC传统名: 1-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}piperidin-4-ol
• 别名: 1-(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.35332146
• LogD (pH = 7.4): 0.5064964
• Log P: 0.50866556
• 摩尔折射率: 107.0666 cm^3
• 极化性: 40.371387 Å^3
• 极化表面积: 78.79 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: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.42
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4