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

• ChemBase编号: 450743
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C18H23N3O4/c1-25-14-6-4-5-13(11-14)15-7-2-3-10-20(15)17(23)12-21-16(22)8-9-19-18(21)24/h4-6,11,15H,2-3,7-10,12H2,1H3,(H,19,24)
• InChIKey: GHKKADWYWBCHEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3422165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6057962
• LogD (pH = 7.4): 0.60579574
• Log P: 0.6057962
• 摩尔折射率: 91.2304 cm^3
• 极化性: 35.31619 Å^3
• 极化表面积: 78.95 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: 0.1
• LOG S: -3.11
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4