3-(but-2-yn-1-yl)-5-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 432435
• 分子式: C29H35N3O3
• 平均质量: 473.6065
• 单一同位素质量: 473.267842
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(OC)ccc2)CC1)CCCc1ccccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCCc1ccccc1)C1CCN(CC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C29H35N3O3/c1-3-4-18-32-27(33)29(30-28(32)34,17-9-13-23-10-6-5-7-11-23)25-15-19-31(20-16-25)22-24-12-8-14-26(21-24)35-2/h5-8,10-12,14,21,25H,9,13,15-20,22H2,1-2H3,(H,30,34)
• InChIKey: ZEBSUFUIHWKUQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-[1-(3-methoxybenzyl)-4-piperidinyl]-5-(3-phenylpropyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.48775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2686126
• LogD (pH = 7.4): 4.0306063
• Log P: 5.082363
• 摩尔折射率: 138.6483 cm^3
• 极化性: 53.217403 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.44
• LOG S: -5.51
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9