5-[(2-chlorophenyl)methyl]-5-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 409214
• 分子式: C22H26ClN3O4
• 平均质量: 431.91254
• 单一同位素质量: 431.16118401
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(Cl)cccc1)C1CCN(Cc2oc(cc2)COC)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)C1(NC(=O)NC1=O)Cc1ccccc1Cl
• InChI: InChI=1S/C22H26ClN3O4/c1-29-14-18-7-6-17(30-18)13-26-10-8-16(9-11-26)22(20(27)24-21(28)25-22)12-15-4-2-3-5-19(15)23/h2-7,16H,8-14H2,1H3,(H2,24,25,27,28)
• InChIKey: SCSBWACAMFKXJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chlorophenyl)methyl]-5-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-chlorophenyl)methyl]-5-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-(2-chlorobenzyl)-5-(1-{[5-(methoxymethyl)-2-furyl]methyl}-4-piperidinyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.856333
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0042503886
• LogD (pH = 7.4): 1.7707608
• Log P: 2.4123142
• 摩尔折射率: 113.6457 cm^3
• 极化性: 43.97251 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.63
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6