5-({[1-(4-methoxybenzoyl)piperidin-4-yl]oxy}methyl)-1-methyl-1,2,3,6-tetrahydropyridine

• ChemBase编号: 554242
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C(=O)(N1CCC(CC1)OCC1=CCCN(C1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCC(CC1)OCC1=CCCN(C1)C
• InChI: InChI=1S/C20H28N2O3/c1-21-11-3-4-16(14-21)15-25-19-9-12-22(13-10-19)20(23)17-5-7-18(24-2)8-6-17/h4-8,19H,3,9-15H2,1-2H3
• InChIKey: FMYGPJVDNBXXSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[1-(4-methoxybenzoyl)piperidin-4-yl]oxy}methyl)-1-methyl-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 3-({[1-(4-methoxybenzoyl)piperidin-4-yl]oxy}methyl)-1-methyl-5,6-dihydro-2H-pyridine
• 别名: 5-({[1-(4-methoxybenzoyl)piperidin-4-yl]oxy}methyl)-1-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6250281
• LogD (pH = 7.4): 0.08439974
• Log P: 1.3904417
• 摩尔折射率: 100.7566 cm^3
• 极化性: 38.294266 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: 2.12
• LOG S: -3.52
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5