5-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-5-methyl-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 628560
• 分子式: C22H36N4O3
• 平均质量: 404.54624
• 单一同位素质量: 404.27874103
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC2CC=CCC2)CC1)C)CCN1CCOCC1
• Canonical SMILES: O=C1NC(C(=O)N1CCN1CCOCC1)(C)C1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C22H36N4O3/c1-22(19-7-9-25(10-8-19)17-18-5-3-2-4-6-18)20(27)26(21(28)23-22)12-11-24-13-15-29-16-14-24/h2-3,18-19H,4-17H2,1H3,(H,23,28)
• InChIKey: RCKCIIDHRUGWHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-5-methyl-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-5-methyl-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-5-methyl-3-[2-(4-morpholinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.861299
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6964877
• LogD (pH = 7.4): -1.0942355
• Log P: 1.359258
• 摩尔折射率: 114.6257 cm^3
• 极化性: 44.262466 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.62
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6