5-[3-(3-fluorophenoxymethyl)piperidine-1-carbonyl]-2-methoxypyrimidine

• ChemBase编号: 656076
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: N1(C(=O)c2cnc(nc2)OC)CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: COc1ncc(cn1)C(=O)N1CCCC(C1)COc1cccc(c1)F
• InChI: InChI=1S/C18H20FN3O3/c1-24-18-20-9-14(10-21-18)17(23)22-7-3-4-13(11-22)12-25-16-6-2-5-15(19)8-16/h2,5-6,8-10,13H,3-4,7,11-12H2,1H3
• InChIKey: TVUACVOBGIZDGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-fluorophenoxymethyl)piperidine-1-carbonyl]-2-methoxypyrimidine
• IUPAC传统名: 5-[3-(3-fluorophenoxymethyl)piperidine-1-carbonyl]-2-methoxypyrimidine
• 别名: 5-({3-[(3-fluorophenoxy)methyl]piperidin-1-yl}carbonyl)-2-methoxypyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1659129
• LogD (pH = 7.4): 2.1659133
• Log P: 2.1659133
• 摩尔折射率: 90.9231 cm^3
• 极化性: 34.221695 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.09
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5