4-{1-[4-(4-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]-1-oxopropan-2-yl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 433329
• 分子式: C33H36FN5O3
• 平均质量: 569.6690432
• 单一同位素质量: 569.28021826
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)N1CCC(CC1)Oc1ccc(CN2CCN(c3c(F)cccc3)CC2)cc1)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)N1CCC(CC1)Oc1ccc(cc1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C33H36FN5O3/c1-23(31-27-6-2-3-7-28(27)32(40)36-35-31)33(41)39-16-14-26(15-17-39)42-25-12-10-24(11-13-25)22-37-18-20-38(21-19-37)30-9-5-4-8-29(30)34/h2-13,23,26H,14-22H2,1H3,(H,36,40)
• InChIKey: LZFWXYDBBQMEIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(4-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]-1-oxopropan-2-yl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-{1-[4-(4-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]-1-oxopropan-2-yl}-2H-phthalazin-1-one
• 别名: 4-{2-[4-(4-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}phenoxy)-1-piperidinyl]-1-methyl-2-oxoethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 11.043407
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.692395
• LogD (pH = 7.4): 4.1763334
• Log P: 4.385208
• 摩尔折射率: 161.8224 cm^3
• 极化性: 60.866886 Å^3
• 极化表面积: 77.48 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: 2.43
• LOG S: -6.41
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 7