4-{2-[1-(2,6-difluoro-4-methoxybenzoyl)piperidin-2-yl]ethyl}morpholine

• ChemBase编号: 753874
• 分子式: C19H26F2N2O3
• 平均质量: 368.4181464
• 单一同位素质量: 368.19114914
• SMILES: C(=O)(c1c(cc(cc1F)OC)F)N1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C19H26F2N2O3/c1-25-15-12-16(20)18(17(21)13-15)19(24)23-6-3-2-4-14(23)5-7-22-8-10-26-11-9-22/h12-14H,2-11H2,1H3
• InChIKey: KDHMNNHNYYUYCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(2,6-difluoro-4-methoxybenzoyl)piperidin-2-yl]ethyl}morpholine
• IUPAC传统名: 4-{2-[1-(2,6-difluoro-4-methoxybenzoyl)piperidin-2-yl]ethyl}morpholine
• 别名: 4-{2-[1-(2,6-difluoro-4-methoxybenzoyl)-2-piperidinyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6447181
• LogD (pH = 7.4): 2.0191324
• Log P: 2.1692078
• 摩尔折射率: 95.597 cm^3
• 极化性: 36.121 Å^3
• 极化表面积: 42.01 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: 1.06
• LOG S: -2.79
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5