5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 487856
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: c1(C(=O)N2CC(COc3ccc(F)cc3)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C17H18FN3O3/c18-13-3-5-14(6-4-13)24-10-12-2-1-7-21(9-12)17(23)15-8-19-11-20-16(15)22/h3-6,8,11-12H,1-2,7,9-10H2,(H,19,20,22)
• InChIKey: PKBRJVMUBDRQTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 5-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.153498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9668519
• LogD (pH = 7.4): 0.9602191
• Log P: 0.9669406
• 摩尔折射率: 85.4689 cm^3
• 极化性: 32.44616 Å^3
• 极化表面积: 71.0 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: 1
• Log P: 0.38
• LOG S: -1.94
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4