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

• ChemBase编号: 861795
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C1CCN(CC1)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H21N3O4/c1-24-14-5-3-2-4-13(14)12-6-8-19(9-7-12)16(22)11-20-15(21)10-18-17(20)23/h2-5,12H,6-11H2,1H3,(H,18,23)
• InChIKey: MQVYMLZUQHQLJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.9552765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0053662085
• LogD (pH = 7.4): 0.0053544044
• Log P: 0.005366359
• 摩尔折射率: 86.8918 cm^3
• 极化性: 33.486443 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: 0.82
• LOG S: -2.32
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4