3-(3,4-difluorophenyl)-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 428131
• 分子式: C20H28F2N2O2
• 平均质量: 366.4453264
• 单一同位素质量: 366.21188459
• SMILES: N1(C(=O)CCc2cc(c(cc2)F)F)C(CCN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H28F2N2O2/c21-18-6-4-16(15-19(18)22)5-7-20(25)24-9-2-1-3-17(24)8-10-23-11-13-26-14-12-23/h4,6,15,17H,1-3,5,7-14H2
• InChIKey: BUUCCUVWKNTCKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3,4-difluorophenyl)-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 4-(2-{1-[3-(3,4-difluorophenyl)propanoyl]-2-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1354994
• LogD (pH = 7.4): 2.5714889
• Log P: 2.7516131
• 摩尔折射率: 97.7862 cm^3
• 极化性: 37.4342 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.15
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6