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

• ChemBase编号: 362475
• 分子式: C30H30FN3O2
• 平均质量: 483.5765032
• 单一同位素质量: 483.23220544
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2c3c(ccc2)cccc3)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C30H30FN3O2/c1-2-3-16-34-28(35)30(32-29(34)36,20-22-8-6-12-26(31)19-22)25-14-17-33(18-15-25)21-24-11-7-10-23-9-4-5-13-27(23)24/h4-13,19,25H,14-18,20-21H2,1H3,(H,32,36)
• InChIKey: GMEYJSGAXBCMAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.931041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1546044
• LogD (pH = 7.4): 3.5768235
• Log P: 5.348283
• 摩尔折射率: 139.6497 cm^3
• 极化性: 54.24646 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.78
• LOG S: -6.25
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7