5-{2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-3-propylimidazolidine-2,4-dione

• ChemBase编号: 411209
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)NC(C1=O)CC(=O)N1CCC(Oc2c(C)cccc2)CC1)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C20H27N3O4/c1-3-10-23-19(25)16(21-20(23)26)13-18(24)22-11-8-15(9-12-22)27-17-7-5-4-6-14(17)2/h4-7,15-16H,3,8-13H2,1-2H3,(H,21,26)
• InChIKey: KNXUOLUVOOEXMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-3-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-3-propylimidazolidine-2,4-dione
• 别名: 5-{2-[4-(2-methylphenoxy)-1-piperidinyl]-2-oxoethyl}-3-propyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.455704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3857799
• LogD (pH = 7.4): 1.3857427
• Log P: 1.3857805
• 摩尔折射率: 100.3857 cm^3
• 极化性: 38.91463 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.75
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6