2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-1-(3-methylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 339351
• 分子式: C26H34FN3O2
• 平均质量: 439.5654632
• 单一同位素质量: 439.26350556
• SMILES: N1(C(=O)COc2c(cc(c3ccc(cc3)F)cc2)CN2CCN(CC2)C)CC(CCC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(ccc1OCC(=O)N1CCCC(C1)C)c1ccc(cc1)F
• InChI: InChI=1S/C26H34FN3O2/c1-20-4-3-11-30(17-20)26(31)19-32-25-10-7-22(21-5-8-24(27)9-6-21)16-23(25)18-29-14-12-28(2)13-15-29/h5-10,16,20H,3-4,11-15,17-19H2,1-2H3
• InChIKey: UMOVXZKHIQKWOT-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-(3-methylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-1-(3-methylpiperidin-1-yl)ethanone
• 别名: 1-({4'-fluoro-4-[2-(3-methyl-1-piperidinyl)-2-oxoethoxy]-3-biphenylyl}methyl)-4-methylpiperazine

理论计算性质

JChem

• Acid pKa: 16.583738
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.131118
• LogD (pH = 7.4): 2.9050007
• Log P: 3.72775
• 摩尔折射率: 126.7804 cm^3
• 极化性: 50.183533 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.93
• LOG S: -2.97
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6