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

• ChemBase编号: 467441
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(c2cc(CO)ccc2)cc1
• Canonical SMILES: OCc1cccc(c1)c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C23H23N3O3/c27-16-17-3-1-4-18(13-17)22-7-6-19(14-25-22)23(28)26-11-8-20(9-12-26)29-21-5-2-10-24-15-21/h1-7,10,13-15,20,27H,8-9,11-12,16H2
• InChIKey: BRNOMJJHHVXGBP-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}phenyl)methanol
• IUPAC传统名: (3-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}phenyl)methanol
• 别名: [3-(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyridin-2-yl)phenyl]methanol

理论计算性质

JChem

• 极化性: 43.52273 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.906328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6843174
• LogD (pH = 7.4): 1.7528669
• Log P: 1.7538306
• 摩尔折射率: 110.1803 cm^3

Provided by Chembridge

• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.9