6-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 523848
• 分子式: C17H18FN3O4
• 平均质量: 347.3409232
• 单一同位素质量: 347.12813429
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H18FN3O4/c18-12-3-5-13(6-4-12)25-10-11-2-1-7-21(9-11)16(23)14-8-15(22)20-17(24)19-14/h3-6,8,11H,1-2,7,9-10H2,(H2,19,20,22,24)
• InChIKey: RZWRPGIIBCTSNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.81387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.70960647
• LogD (pH = 7.4): 0.69357467
• Log P: 0.7098156
• 摩尔折射率: 87.81 cm^3
• 极化性: 32.988956 Å^3

Provided by Chembridge

• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.64