1-{2-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 507281
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(=O)n(CC(=O)N2CC(COc3cc(OC)ccc3)CCC2)cccn1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C19H23N3O4/c1-25-16-6-2-7-17(11-16)26-14-15-5-3-9-21(12-15)18(23)13-22-10-4-8-20-19(22)24/h2,4,6-8,10-11,15H,3,5,9,12-14H2,1H3
• InChIKey: PKOQZVKDCQFVEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]-2-oxoethyl}pyrimidin-2-one
• 别名: 1-(2-{3-[(3-methoxyphenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-2(1H)-pyrimidinone

理论计算性质

Provided by Chembridge

• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.87

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.23416
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.69235975
• LogD (pH = 7.4): 0.69235986
• Log P: 0.69235986
• 摩尔折射率: 96.8423 cm^3
• 极化性: 37.096863 Å^3
• 极化表面积: 71.44 Å^2