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

• ChemBase编号: 781951
• 分子式: C31H31ClFN3O3S
• 平均质量: 580.1125432
• 单一同位素质量: 579.17586877
• SMILES: N1(C(=O)COc2c(cc(c3ccc(cc3)F)cc2)CN(Cc2ncsc2)C)CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl)c1ccc(cc1)F)Cc1ncsc1
• InChI: InChI=1S/C31H31ClFN3O3S/c1-35(18-28-20-40-21-34-28)17-24-16-23(22-2-9-27(33)10-3-22)4-11-29(24)39-19-30(37)36-14-12-31(38,13-15-36)25-5-7-26(32)8-6-25/h2-11,16,20-21,38H,12-15,17-19H2,1H3
• InChIKey: UGCSTUGLUKITMZ-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(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy]ethan-1-one
• IUPAC传统名: 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[4-(4-fluorophenyl)-2-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy]ethanone
• 别名: 4-(4-chlorophenyl)-1-{[(4'-fluoro-3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-4-biphenylyl)oxy]acetyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.962115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9631433
• LogD (pH = 7.4): 4.676613
• Log P: 4.7003756
• 摩尔折射率: 156.4468 cm^3
• 极化性: 61.451942 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 4.26
• LOG S: -6.88
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 9