3-(but-2-yn-1-yl)-5-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 378046
• 分子式: C28H37N3O2
• 平均质量: 447.61228
• 单一同位素质量: 447.28857744
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC2CC=CCC2)CC1)CCCc1ccccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCCc1ccccc1)C1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C28H37N3O2/c1-2-3-19-31-26(32)28(29-27(31)33,18-10-15-23-11-6-4-7-12-23)25-16-20-30(21-17-25)22-24-13-8-5-9-14-24/h4-8,11-12,24-25H,9-10,13-22H2,1H3,(H,29,33)
• InChIKey: YJIFPUYQZRBLSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-5-(3-phenylpropyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.779988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8159229
• LogD (pH = 7.4): 2.7893202
• Log P: 5.163408
• 摩尔折射率: 134.4341 cm^3
• 极化性: 51.19221 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.73
• LOG S: -6.02
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9