2-(2-chloro-6-fluorophenyl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 728549
• 分子式: C19H26ClFN2O2
• 平均质量: 368.8733432
• 单一同位素质量: 368.16668398
• SMILES: C(=O)(N1CCC(C(N2CCOCC2)C)CC1)Cc1c(F)cccc1Cl
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H26ClFN2O2/c1-14(22-9-11-25-12-10-22)15-5-7-23(8-6-15)19(24)13-16-17(20)3-2-4-18(16)21/h2-4,14-15H,5-13H2,1H3
• InChIKey: OCPJDQMVPPRPBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 4-(1-{1-[(2-chloro-6-fluorophenyl)acetyl]-4-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.09110417
• LogD (pH = 7.4): 1.8645139
• Log P: 2.6836317
• 摩尔折射率: 97.7648 cm^3
• 极化性: 37.80049 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.21
• LOG S: -3.78
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4