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

• ChemBase编号: 367878
• 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(c2c(c(ccc2)C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1cccc(c1C)C)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C24H25N3O2/c1-17-5-3-7-22(18(17)2)23-9-8-19(15-26-23)24(28)27-13-10-20(11-14-27)29-21-6-4-12-25-16-21/h3-9,12,15-16,20H,10-11,13-14H2,1-2H3
• InChIKey: QQQPYQABUBFKHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethylphenyl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 2-(2,3-dimethylphenyl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridine
• 别名: 2-(2,3-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): 3.4789941
• LogD (pH = 7.4): 3.5470655
• Log P: 3.548023
• 摩尔折射率: 113.4468 cm^3
• 极化性: 44.614204 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