2-(4-fluorophenoxy)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 425574
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1(C(=O)COc2ccc(F)cc2)CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)COc1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O3/c1-15(21-10-12-24-13-11-21)16-6-8-22(9-7-16)19(23)14-25-18-4-2-17(20)3-5-18/h2-5,15-16H,6-14H2,1H3
• InChIKey: XCCBJVQCKXALBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxy)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-fluorophenoxy)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 4-(1-{1-[(4-fluorophenoxy)acetyl]-4-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• Acid pKa: 16.586502
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.83037674
• LogD (pH = 7.4): 0.943033
• Log P: 1.7621508
• 摩尔折射率: 94.2002 cm^3
• 极化性: 36.596775 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: 1.76
• LOG S: -3.26
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5