3-{1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide

• ChemBase编号: 417202
• 分子式: C18H26F2N2O2
• 平均质量: 340.4080464
• 单一同位素质量: 340.19623452
• SMILES: c1(c(cc(cc1)F)F)CN1CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C18H26F2N2O2/c1-24-11-8-21-18(23)5-2-14-6-9-22(10-7-14)13-15-3-4-16(19)12-17(15)20/h3-4,12,14H,2,5-11,13H2,1H3,(H,21,23)
• InChIKey: SOJRNANAVUBABS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-{1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• 别名: 3-[1-(2,4-difluorobenzyl)-4-piperidinyl]-N-(2-methoxyethyl)propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.1

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.3895445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.054487213
• LogD (pH = 7.4): 1.7712477
• Log P: 2.2760851
• 摩尔折射率: 90.3539 cm^3
• 极化性: 34.486668 Å^3
• 极化表面积: 41.57 Å^2