2-({[1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]oxy}methyl)pyridine

• ChemBase编号: 662694
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)N1CCC(CC1)OCc1ncccc1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C21H24N2O3/c24-21(17-13-16-5-1-2-7-20(16)26-14-17)23-11-8-19(9-12-23)25-15-18-6-3-4-10-22-18/h1-7,10,17,19H,8-9,11-15H2
• InChIKey: LLZHHFBPKNASQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC传统名: 2-({[1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• 别名: 2-({[1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)piperidin-4-yl]oxy}methyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8604119
• LogD (pH = 7.4): 1.8684484
• Log P: 1.8685519
• 摩尔折射率: 98.5423 cm^3
• 极化性: 38.552773 Å^3
• 极化表面积: 51.66 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: 2.45
• LOG S: -2.56
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4