ethyl 2-[1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)piperidin-2-yl]acetate

• ChemBase编号: 459052
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: N1(C(=O)c2cc3c(OCCC3)cc2)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C19H25NO4/c1-2-23-18(21)13-16-7-3-4-10-20(16)19(22)15-8-9-17-14(12-15)6-5-11-24-17/h8-9,12,16H,2-7,10-11,13H2,1H3
• InChIKey: SCLJYLHXQFGXDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)piperidin-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)piperidin-2-yl]acetate
• 别名: ethyl [1-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-2-piperidinyl]acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.725855
• LogD (pH = 7.4): 2.7258554
• Log P: 2.7258554
• 摩尔折射率: 91.4175 cm^3
• 极化性: 35.18003 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.24
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5