3-{2-[4-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione

• ChemBase编号: 765641
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1CCC(CC1)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCC1CCN(CC1)C(=O)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C19H25N3O5/c1-26-15-2-4-16(5-3-15)27-13-14-7-10-21(11-8-14)18(24)12-22-17(23)6-9-20-19(22)25/h2-5,14H,6-13H2,1H3,(H,20,25)
• InChIKey: FYDMCWKNIQUFMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• IUPAC传统名: 3-{2-[4-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• 别名: 3-(2-{4-[(4-methoxyphenoxy)methyl]piperidin-1-yl}-2-oxoethyl)dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 13.476622
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08400185
• LogD (pH = 7.4): 0.0840015
• Log P: 0.084001854
• 摩尔折射率: 97.6078 cm^3
• 极化性: 37.863922 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.32
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6