2-({1-[1-(2-fluorophenyl)propan-2-yl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide

• ChemBase编号: 566819
• 分子式: C25H33FN2O4
• 平均质量: 444.5389232
• 单一同位素质量: 444.24243577
• SMILES: c1(c(cc(cc1)OC)OC1CCN(C(Cc2c(F)cccc2)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)C(Cc1ccccc1F)C)OC
• InChI: InChI=1S/C25H33FN2O4/c1-18(16-19-6-4-5-7-23(19)26)28-13-10-20(11-14-28)32-24-17-21(31-3)8-9-22(24)25(29)27-12-15-30-2/h4-9,17-18,20H,10-16H2,1-3H3,(H,27,29)
• InChIKey: ZMJXNZYOPGNTRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[1-(2-fluorophenyl)propan-2-yl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 2-({1-[1-(2-fluorophenyl)propan-2-yl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• 别名: 2-({1-[2-(2-fluorophenyl)-1-methylethyl]-4-piperidinyl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.198496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.537112
• LogD (pH = 7.4): 2.306722
• Log P: 3.2844615
• 摩尔折射率: 123.4569 cm^3
• 极化性: 47.288105 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.43
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8