5-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-(1-propylpiperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 329936
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)CCC)CC)CCc1ccc(cc1)OC
• Canonical SMILES: CCCN1CCC(CC1)C1(CC)NC(=O)N(C1=O)CCc1ccc(cc1)OC
• InChI: InChI=1S/C22H33N3O3/c1-4-13-24-14-11-18(12-15-24)22(5-2)20(26)25(21(27)23-22)16-10-17-6-8-19(28-3)9-7-17/h6-9,18H,4-5,10-16H2,1-3H3,(H,23,27)
• InChIKey: CTLCKIWHSDTOOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-(1-propylpiperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-(1-propylpiperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-(1-propyl-4-piperidinyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.61517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11450926
• LogD (pH = 7.4): 1.3916626
• Log P: 3.1629004
• 摩尔折射率: 110.2979 cm^3
• 极化性: 42.954506 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.15
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4