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

• ChemBase编号: 580647
• 分子式: C23H29FN2O4
• 平均质量: 416.4857632
• 单一同位素质量: 416.21113564
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2ccc(F)cc2)CC1)C(=O)NCCOC
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccc(cc1)F)C(=O)NCCOC
• InChI: InChI=1S/C23H29FN2O4/c1-28-14-11-25-23(27)21-8-7-20(29-2)15-22(21)30-19-9-12-26(13-10-19)16-17-3-5-18(24)6-4-17/h3-8,15,19H,9-14,16H2,1-2H3,(H,25,27)
• InChIKey: BOXJVFJJZZGAHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.198495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34350103
• LogD (pH = 7.4): 2.0640259
• Log P: 2.5792253
• 摩尔折射率: 114.2831 cm^3
• 极化性: 43.68579 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.23
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7