4-(2-{1-[1-(2-fluorophenyl)cyclopropanecarbonyl]piperidin-2-yl}ethyl)morpholine

• ChemBase编号: 495979
• 分子式: C21H29FN2O2
• 平均质量: 360.4655632
• 单一同位素质量: 360.2213064
• SMILES: C1(C(=O)N2C(CCN3CCOCC3)CCCC2)(CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C1(CC1)C(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C21H29FN2O2/c22-19-7-2-1-6-18(19)21(9-10-21)20(25)24-11-4-3-5-17(24)8-12-23-13-15-26-16-14-23/h1-2,6-7,17H,3-5,8-16H2
• InChIKey: QCXPGSKZNAKELP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1-[1-(2-fluorophenyl)cyclopropanecarbonyl]piperidin-2-yl}ethyl)morpholine
• IUPAC传统名: 4-(2-{1-[1-(2-fluorophenyl)cyclopropanecarbonyl]piperidin-2-yl}ethyl)morpholine
• 别名: 4-[2-(1-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}-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): 1.1835037
• LogD (pH = 7.4): 2.619493
• Log P: 2.7996173
• 摩尔折射率: 100.2421 cm^3
• 极化性: 38.847675 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.94
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5