1-{2-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 744433
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H24FN3O3/c1-14-9-15(2)24(20(26)22-14)12-19(25)23-8-4-5-16(11-23)13-27-18-7-3-6-17(21)10-18/h3,6-7,9-10,16H,4-5,8,11-13H2,1-2H3
• InChIKey: KQBFKNVTGQKUTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-(2-{3-[(3-fluorophenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-4,6-dimethyl-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 16.224503
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4508808
• LogD (pH = 7.4): 1.4508809
• Log P: 1.4508809
• 摩尔折射率: 100.8911 cm^3
• 极化性: 37.93748 Å^3
• 极化表面积: 62.21 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: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.67
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5