6-({3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 641465
• 分子式: C20H26FN5O2
• 平均质量: 387.4511432
• 单一同位素质量: 387.20705332
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: O=c1cc(CN2CCCC(C2)N2CCN(CC2)c2ccccc2F)[nH]c(=O)[nH]1
• InChI: InChI=1S/C20H26FN5O2/c21-17-5-1-2-6-18(17)26-10-8-25(9-11-26)16-4-3-7-24(14-16)13-15-12-19(27)23-20(28)22-15/h1-2,5-6,12,16H,3-4,7-11,13-14H2,(H2,22,23,27,28)
• InChIKey: ZOGFASLODXFAJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-({3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-({3-[4-(2-fluorophenyl)-1-piperazinyl]-1-piperidinyl}methyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.703445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2688148
• LogD (pH = 7.4): 0.5292881
• Log P: 1.2321532
• 摩尔折射率: 107.0542 cm^3
• 极化性: 39.984364 Å^3
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.66
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4