4-methoxy-N-{2-[2-(pyridin-3-yl)piperidine-1-carbonyl]phenyl}benzamide

• ChemBase编号: 191226
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)c1c(NC(=O)c2ccc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccccc1C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C25H25N3O3/c1-31-20-13-11-18(12-14-20)24(29)27-22-9-3-2-8-21(22)25(30)28-16-5-4-10-23(28)19-7-6-15-26-17-19/h2-3,6-9,11-15,17,23H,4-5,10,16H2,1H3,(H,27,29)
• InChIKey: YIMVSJSXBWYNEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{2-[2-(pyridin-3-yl)piperidine-1-carbonyl]phenyl}benzamide
• IUPAC传统名: 4-methoxy-N-{2-[2-(pyridin-3-yl)piperidine-1-carbonyl]phenyl}benzamide

登记号

• PubChem SID: 164247136
• PubChem CID: 5093973

理论计算性质

• Acid pKa: 10.7257595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.203796
• LogD (pH = 7.4): 4.271238
• Log P: 4.2723856
• 摩尔折射率: 121.1944 cm^3
• 极化性: 45.454887 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds