5-{3-[4-(2-chlorophenoxy)piperidin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione

• ChemBase编号: 613042
• 分子式: C17H20ClN3O4
• 平均质量: 365.8114
• 单一同位素质量: 365.11423382
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCC(Oc2c(Cl)cccc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCC(CC1)Oc1ccccc1Cl
• InChI: InChI=1S/C17H20ClN3O4/c18-12-3-1-2-4-14(12)25-11-7-9-21(10-8-11)15(22)6-5-13-16(23)20-17(24)19-13/h1-4,11,13H,5-10H2,(H2,19,20,23,24)
• InChIKey: LGFILEBFOHOGQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(2-chlorophenoxy)piperidin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{3-[4-(2-chlorophenoxy)piperidin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• 别名: 5-{3-[4-(2-chlorophenoxy)-1-piperidinyl]-3-oxopropyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.636768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.662027
• LogD (pH = 7.4): 0.65957665
• Log P: 0.6620585
• 摩尔折射率: 90.735 cm^3
• 极化性: 35.432053 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.81
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5