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

• ChemBase编号: 482814
• 分子式: C19H27F3N2O3
• 平均质量: 388.4244896
• 单一同位素质量: 388.19737739
• SMILES: C(Oc1ccc(CN2CCC(CCC(=O)NCCOC)CC2)cc1)(F)(F)F
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C19H27F3N2O3/c1-26-13-10-23-18(25)7-4-15-8-11-24(12-9-15)14-16-2-5-17(6-3-16)27-19(20,21)22/h2-3,5-6,15H,4,7-14H2,1H3,(H,23,25)
• InChIKey: UXCDOEKFGCWDKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.8495655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27599484
• LogD (pH = 7.4): 1.9144516
• Log P: 3.421793
• 摩尔折射率: 92.9914 cm^3
• 极化性: 36.90084 Å^3
• 极化表面积: 50.8 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: 3.24
• LOG S: -3.59
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8