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

• ChemBase编号: 371728
• 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(c2c(CO)cccc2)cc1
• Canonical SMILES: OCc1ccccc1c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C23H23N3O3/c27-16-18-4-1-2-6-21(18)22-8-7-17(14-25-22)23(28)26-12-9-19(10-13-26)29-20-5-3-11-24-15-20/h1-8,11,14-15,19,27H,9-10,12-13,16H2
• InChIKey: LDZHCOMWQGEBOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.086361
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6850445
• LogD (pH = 7.4): 1.752876
• Log P: 1.7538306
• 摩尔折射率: 110.1803 cm^3
• 极化性: 43.523983 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

Provided by Chembridge

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