2-{1-[4-(5-methylfuran-2-yl)benzoyl]piperidin-2-yl}pyridine

• ChemBase编号: 676642
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: N1(C(=O)c2ccc(c3oc(cc3)C)cc2)C(c2ncccc2)CCCC1
• Canonical SMILES: Cc1ccc(o1)c1ccc(cc1)C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C22H22N2O2/c1-16-8-13-21(26-16)17-9-11-18(12-10-17)22(25)24-15-5-3-7-20(24)19-6-2-4-14-23-19/h2,4,6,8-14,20H,3,5,7,15H2,1H3
• InChIKey: OYTAAWMTIUICJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-(5-methylfuran-2-yl)benzoyl]piperidin-2-yl}pyridine
• IUPAC传统名: 2-{1-[4-(5-methylfuran-2-yl)benzoyl]piperidin-2-yl}pyridine
• 别名: 2-{1-[4-(5-methyl-2-furyl)benzoyl]-2-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8146033
• LogD (pH = 7.4): 3.8286839
• Log P: 3.8288665
• 摩尔折射率: 101.4274 cm^3
• 极化性: 39.931564 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -2.93
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3