1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-(morpholin-2-yl)ethan-1-one

• ChemBase编号: 763064
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: C(=O)(N1CCC(Cc2ccc(F)cc2)CC1)CC1OCCNC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)CC1CNCCO1
• InChI: InChI=1S/C18H25FN2O2/c19-16-3-1-14(2-4-16)11-15-5-8-21(9-6-15)18(22)12-17-13-20-7-10-23-17/h1-4,15,17,20H,5-13H2
• InChIKey: TVIKGBGWPYRORC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.90444326
• LogD (pH = 7.4): 0.78438646
• Log P: 1.8622535
• 摩尔折射率: 87.4407 cm^3
• 极化性: 33.98541 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.96
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4