2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-1-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethan-1-one

• ChemBase编号: 827037
• 分子式: C31H34FN3O2
• 平均质量: 499.6189632
• 单一同位素质量: 499.26350556
• SMILES: N1(C(=O)COc2c(cc(c3ccc(cc3)F)cc2)CN2CCN(CC2)C)CC=C(CC1)c1ccccc1
• Canonical SMILES: CN1CCN(CC1)Cc1cc(ccc1OCC(=O)N1CCC(=CC1)c1ccccc1)c1ccc(cc1)F
• InChI: InChI=1S/C31H34FN3O2/c1-33-17-19-34(20-18-33)22-28-21-27(25-7-10-29(32)11-8-25)9-12-30(28)37-23-31(36)35-15-13-26(14-16-35)24-5-3-2-4-6-24/h2-13,21H,14-20,22-23H2,1H3
• InChIKey: NQPPGZPCKVSMEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-1-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
• 别名: 1-({4'-fluoro-4-[2-oxo-2-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)ethoxy]-3-biphenylyl}methyl)-4-methylpiperazine

理论计算性质

JChem

• Acid pKa: 16.544964
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0760298
• LogD (pH = 7.4): 3.8499124
• Log P: 4.6726613
• 摩尔折射率: 147.6484 cm^3
• 极化性: 57.79318 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.85
• LOG S: -4.71
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7