1-(4-fluorophenyl)-4-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]butane-1,4-dione

• ChemBase编号: 761035
• 分子式: C21H29FN2O3
• 平均质量: 376.4649632
• 单一同位素质量: 376.21622102
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)CC(OCCC1)CN1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C21H29FN2O3/c22-18-7-5-17(6-8-18)20(25)9-10-21(26)24-13-4-14-27-19(16-24)15-23-11-2-1-3-12-23/h5-8,19H,1-4,9-16H2
• InChIKey: YKVZSDRTFOMMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-oxo-4-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]butan-1-one

理论计算性质

JChem

• Acid pKa: 15.008665
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4063254
• LogD (pH = 7.4): 1.3330609
• Log P: 1.9091046
• 摩尔折射率: 102.9573 cm^3
• 极化性: 39.648445 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.38
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6