N-[2-(2-fluorophenyl)ethyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 496318
• 分子式: C22H27FN2O3
• 平均质量: 386.4597832
• 单一同位素质量: 386.20057095
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C)cc1)OC)NCCc1c(F)cccc1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C22H27FN2O3/c1-25-13-10-18(11-14-25)28-20-8-7-17(15-21(20)27-2)22(26)24-12-9-16-5-3-4-6-19(16)23/h3-8,15,18H,9-14H2,1-2H3,(H,24,26)
• InChIKey: UDANSYBCTZTZLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)ethyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-[2-(2-fluorophenyl)ethyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• 别名: N-[2-(2-fluorophenyl)ethyl]-3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.700492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.084513925
• LogD (pH = 7.4): 1.844034
• Log P: 2.914862
• 摩尔折射率: 107.9946 cm^3
• 极化性: 41.13844 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.68
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6