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

• ChemBase编号: 834381
• 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(N2CC(O)CCC2)cc1
• Canonical SMILES: OC1CCCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H26N4O3/c26-17-3-2-10-25(15-17)20-6-5-16(13-23-20)21(27)24-11-7-18(8-12-24)28-19-4-1-9-22-14-19/h1,4-6,9,13-14,17-18,26H,2-3,7-8,10-12,15H2
• InChIKey: VXIQHESVOMKEGZ-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-3-ol
• IUPAC传统名: 1-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}piperidin-3-ol
• 别名: 1-(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyridin-2-yl)piperidin-3-ol

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.81494194
• LogD (pH = 7.4): 0.9639647
• Log P: 0.9660685
• 摩尔折射率: 106.8458 cm^3
• 极化性: 40.371315 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
• Acid pKa: 14.869829
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: 0.3
• LOG S: -3.56
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5