1-(4-fluorophenyl)-4-[2-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one

• ChemBase编号: 418052
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: N1(C(CN2CCOCC2)CCCC1)CCCC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCCN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C20H29FN2O2/c21-18-8-6-17(7-9-18)20(24)5-3-11-23-10-2-1-4-19(23)16-22-12-14-25-15-13-22/h6-9,19H,1-5,10-16H2
• InChIKey: YTUUIFJXLIJMNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[2-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 1-(4-fluorophenyl)-4-[2-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
• 别名: 1-(4-fluorophenyl)-4-[2-(4-morpholinylmethyl)-1-piperidinyl]-1-butanone

理论计算性质

JChem

• Acid pKa: 16.392181
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.35385582
• LogD (pH = 7.4): 1.2918828
• Log P: 2.801045
• 摩尔折射率: 98.4664 cm^3
• 极化性: 38.10148 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.69
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7