1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]ethan-1-one

• ChemBase编号: 568377
• 分子式: C31H32ClFN4O4
• 平均质量: 579.0615832
• 单一同位素质量: 578.20961142
• SMILES: c1(nonc1C)CN(Cc1cc(c2ccc(cc2)F)ccc1OCC(=O)N1CCC(CC1)(c1ccc(cc1)Cl)O)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cc(ccc1OCC(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl)c1ccc(cc1)F
• InChI: InChI=1S/C31H32ClFN4O4/c1-21-28(35-41-34-21)19-36(2)18-24-17-23(22-3-10-27(33)11-4-22)5-12-29(24)40-20-30(38)37-15-13-31(39,14-16-37)25-6-8-26(32)9-7-25/h3-12,17,39H,13-16,18-20H2,1-2H3
• InChIKey: LAWMRSISZSLNFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]ethan-1-one
• IUPAC传统名: 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]ethanone
• 别名: 4-(4-chlorophenyl)-1-({[4'-fluoro-3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-4-biphenylyl]oxy}acetyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.962115
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0810406
• LogD (pH = 7.4): 3.7415078
• Log P: 3.761798
• 摩尔折射率: 156.2005 cm^3
• 极化性: 60.567146 Å^3
• 极化表面积: 91.93 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: 7
• 质子供体: 1
• Log P: 4.16
• LOG S: -6.51
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 9