1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethan-1-one

• ChemBase编号: 607479
• 分子式: C31H35ClFN3O3
• 平均质量: 552.0793032
• 单一同位素质量: 551.2350979
• SMILES: N1(C(=O)COc2c(cc(c3ccc(cc3)F)cc2)CN2CCN(CC2)C)CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: CN1CCN(CC1)Cc1cc(ccc1OCC(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl)c1ccc(cc1)F
• InChI: InChI=1S/C31H35ClFN3O3/c1-34-16-18-35(19-17-34)21-25-20-24(23-2-9-28(33)10-3-23)4-11-29(25)39-22-30(37)36-14-12-31(38,13-15-36)26-5-7-27(32)8-6-26/h2-11,20,38H,12-19,21-22H2,1H3
• InChIKey: PKIUDYXAMWTJMK-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-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethan-1-one
• IUPAC传统名: 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone
• 别名: 4-(4-chlorophenyl)-1-[({4'-fluoro-3-[(4-methyl-1-piperazinyl)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): 1.4861252
• LogD (pH = 7.4): 3.2600079
• Log P: 4.082757
• 摩尔折射率: 153.1981 cm^3
• 极化性: 60.40194 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.03
• LOG S: -5.41
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7