3-(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)-N-[2-(dimethylamino)ethyl]propanamide

• ChemBase编号: 858725
• 分子式: C20H31F2N3O2
• 平均质量: 383.4758464
• 单一同位素质量: 383.23843369
• SMILES: N1(Cc2ccc(OC(F)F)cc2)CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1ccc(cc1)OC(F)F)C
• InChI: InChI=1S/C20H31F2N3O2/c1-24(2)14-11-23-19(26)8-5-16-9-12-25(13-10-16)15-17-3-6-18(7-4-17)27-20(21)22/h3-4,6-7,16,20H,5,8-15H2,1-2H3,(H,23,26)
• InChIKey: GTCHTZDROSJTRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)-N-[2-(dimethylamino)ethyl]propanamide
• IUPAC传统名: 3-(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)-N-[2-(dimethylamino)ethyl]propanamide
• 别名: 3-{1-[4-(difluoromethoxy)benzyl]-4-piperidinyl}-N-[2-(dimethylamino)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.076017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2237709
• LogD (pH = 7.4): 0.1518868
• Log P: 2.8253884
• 摩尔折射率: 103.3688 cm^3
• 极化性: 39.730347 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -2.48
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8