2-(4-methoxyphenyl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridine

• ChemBase编号: 420976
• 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(c2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C23H23N3O3/c1-28-19-7-4-17(5-8-19)22-9-6-18(15-25-22)23(27)26-13-10-20(11-14-26)29-21-3-2-12-24-16-21/h2-9,12,15-16,20H,10-11,13-14H2,1H3
• InChIKey: LISRRYLYNRRLGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2935634
• LogD (pH = 7.4): 2.3625398
• Log P: 2.363509
• 摩尔折射率: 109.8276 cm^3
• 极化性: 43.58377 Å^3
• 极化表面积: 64.55 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: 0
• Log P: 2.01
• LOG S: -3.76
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5