2-({1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide

• ChemBase编号: 579184
• 分子式: C25H31FN2O4
• 平均质量: 442.5230432
• 单一同位素质量: 442.2267857
• SMILES: c1(c(cc(cc1)OC)OC1CCN(CC1)C/C=C/c1ccc(F)cc1)C(=O)NCCOC
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C/C=C/c1ccc(cc1)F)C(=O)NCCOC
• InChI: InChI=1S/C25H31FN2O4/c1-30-17-13-27-25(29)23-10-9-22(31-2)18-24(23)32-21-11-15-28(16-12-21)14-3-4-19-5-7-20(26)8-6-19/h3-10,18,21H,11-17H2,1-2H3,(H,27,29)/b4-3+
• InChIKey: YVGUVSCZMBJVRB-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 2-({1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• 别名: 2-({1-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-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): 0.8776315
• LogD (pH = 7.4): 2.6161842
• Log P: 3.189141
• 摩尔折射率: 124.6017 cm^3
• 极化性: 47.18979 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: 3.48
• LOG S: -5.22
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8