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

• ChemBase编号: 819531
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(c2cc(cc(c2)C)C)cc1
• Canonical SMILES: Cc1cc(C)cc(c1)c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C24H25N3O2/c1-17-12-18(2)14-20(13-17)23-6-5-19(15-26-23)24(28)27-10-7-21(8-11-27)29-22-4-3-9-25-16-22/h3-6,9,12-16,21H,7-8,10-11H2,1-2H3
• InChIKey: OGRBVSUHPGEHAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4784465
• LogD (pH = 7.4): 3.5470586
• Log P: 3.548023
• 摩尔折射率: 113.4468 cm^3
• 极化性: 44.614372 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.68
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4