3-(but-2-yn-1-yl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 348648
• 分子式: C28H30FN3O4
• 平均质量: 491.5539032
• 单一同位素质量: 491.22203468
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2cc3c(OCCO3)cc2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H30FN3O4/c1-2-3-11-32-26(33)28(30-27(32)34,18-20-5-4-6-23(29)16-20)22-9-12-31(13-10-22)19-21-7-8-24-25(17-21)36-15-14-35-24/h4-8,16-17,22H,9-15,18-19H2,1H3,(H,30,34)
• InChIKey: JKNPLXZWSZCWPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-piperidinyl]-5-(3-fluorobenzyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.609081
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4235792
• LogD (pH = 7.4): 3.196262
• Log P: 4.0067315
• 摩尔折射率: 134.1569 cm^3
• 极化性: 51.07936 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.64
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7