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

• ChemBase编号: 323395
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc3c(OCC3)cc2)CC1)CCCc1ccccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCCc1ccccc1)C1CCN(CC1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C30H35N3O3/c1-2-3-17-33-28(34)30(31-29(33)35,16-7-10-23-8-5-4-6-9-23)26-13-18-32(19-14-26)22-24-11-12-27-25(21-24)15-20-36-27/h4-6,8-9,11-12,21,26H,7,10,13-20,22H2,1H3,(H,31,35)
• InChIKey: WOKFSWZIPDZKBD-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-benzofuran-5-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-piperidinyl]-5-(3-phenylpropyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.532352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2669234
• LogD (pH = 7.4): 4.022066
• Log P: 5.122252
• 摩尔折射率: 141.9579 cm^3
• 极化性: 54.250164 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 4.57
• LOG S: -6.03
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9