3-[(4-methoxypyridin-2-yl)methyl]-5-methyl-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 316112
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)C)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CN1C(=O)NC(C1=O)(C)C1CCNCC1
• InChI: InChI=1S/C16H22N4O3/c1-16(11-3-6-17-7-4-11)14(21)20(15(22)19-16)10-12-9-13(23-2)5-8-18-12/h5,8-9,11,17H,3-4,6-7,10H2,1-2H3,(H,19,22)
• InChIKey: SYQPNSLONWMAPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxypyridin-2-yl)methyl]-5-methyl-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[(4-methoxypyridin-2-yl)methyl]-5-methyl-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-[(4-methoxypyridin-2-yl)methyl]-5-methyl-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.247578
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5686798
• LogD (pH = 7.4): -2.603529
• Log P: -0.31630757
• 摩尔折射率: 83.7725 cm^3
• 极化性: 32.8802 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 0.47
• LOG S: -1.92
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4