N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-4-(morpholin-4-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 758145
• 分子式: C31H30FN3O3
• 平均质量: 511.5866032
• 单一同位素质量: 511.22712006
• SMILES: N(C(=O)c1ccc(N2CCOCC2)cc1)(Cc1cnccc1)Cc1ccc(OCc2ccc(F)cc2)cc1
• Canonical SMILES: Fc1ccc(cc1)COc1ccc(cc1)CN(C(=O)c1ccc(cc1)N1CCOCC1)Cc1cccnc1
• InChI: InChI=1S/C31H30FN3O3/c32-28-9-3-25(4-10-28)23-38-30-13-5-24(6-14-30)21-35(22-26-2-1-15-33-20-26)31(36)27-7-11-29(12-8-27)34-16-18-37-19-17-34/h1-15,20H,16-19,21-23H2
• InChIKey: SJOKIPASJWSEGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-4-(morpholin-4-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-4-(morpholin-4-yl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-{4-[(4-fluorobenzyl)oxy]benzyl}-4-(4-morpholinyl)-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.029307
• LogD (pH = 7.4): 5.10055
• Log P: 5.101559
• 摩尔折射率: 146.7934 cm^3
• 极化性: 55.350803 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.4
• LOG S: -6.28
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9