1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(morpholin-3-yl)ethan-1-one

• ChemBase编号: 770254
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(F)cc1)CC1NCCOC1
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)C(=O)CC1COCCN1
• InChI: InChI=1S/C17H23FN2O3/c18-13-1-3-15(4-2-13)23-16-5-8-20(9-6-16)17(21)11-14-12-22-10-7-19-14/h1-4,14,16,19H,5-12H2
• InChIKey: ZKOMZGNZHUTWNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(morpholin-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(morpholin-3-yl)ethanone
• 别名: 3-{2-[4-(4-fluorophenoxy)-1-piperidinyl]-2-oxoethyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4899219
• LogD (pH = 7.4): 0.22659169
• Log P: 0.7987068
• 摩尔折射率: 84.0383 cm^3
• 极化性: 32.92996 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.35
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4