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

• ChemBase编号: 335370
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(c2cc(O)ccc2)cc1
• Canonical SMILES: Oc1cccc(c1)c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C22H21N3O3/c26-18-4-1-3-16(13-18)21-7-6-17(14-24-21)22(27)25-11-8-19(9-12-25)28-20-5-2-10-23-15-20/h1-7,10,13-15,19,26H,8-9,11-12H2
• InChIKey: YEKQEMFUUQIMHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.616794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1482525
• LogD (pH = 7.4): 2.2140415
• Log P: 2.217615
• 摩尔折射率: 105.3453 cm^3
• 极化性: 41.670624 Å^3
• 极化表面积: 75.55 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: 1.45
• LOG S: -2.6
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4