3-[2-(4-methoxy-4-phenylpiperidin-1-yl)-2-oxoethyl]-1,3-diazinane-2,4-dione

• ChemBase编号: 502441
• 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)N1CCC(CC1)(c1ccccc1)OC
• Canonical SMILES: COC1(CCN(CC1)C(=O)CN1C(=O)CCNC1=O)c1ccccc1
• InChI: InChI=1S/C18H23N3O4/c1-25-18(14-5-3-2-4-6-14)8-11-20(12-9-18)16(23)13-21-15(22)7-10-19-17(21)24/h2-6H,7-13H2,1H3,(H,19,24)
• InChIKey: NTCCKIIAPGKWFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.240223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2617109
• LogD (pH = 7.4): -0.26171154
• Log P: -0.2617109
• 摩尔折射率: 91.3201 cm^3
• 极化性: 35.33047 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: -0.44
• LOG S: -2.65
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4