3-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide

• ChemBase编号: 817211
• 分子式: C18H26ClFN2O2
• 平均质量: 356.8626432
• 单一同位素质量: 356.16668398
• SMILES: c1(CN2CCC(CCC(=O)NCCOC)CC2)c(F)cccc1Cl
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C18H26ClFN2O2/c1-24-12-9-21-18(23)6-5-14-7-10-22(11-8-14)13-15-16(19)3-2-4-17(15)20/h2-4,14H,5-13H2,1H3,(H,21,23)
• InChIKey: UCZADELYGBQXOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• 别名: 3-[1-(2-chloro-6-fluorobenzyl)-4-piperidinyl]-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.060804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6901064
• LogD (pH = 7.4): 2.3498888
• Log P: 2.737428
• 摩尔折射率: 94.9423 cm^3
• 极化性: 36.684513 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.15
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7