5-(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 461209
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(Cc2cc(c3occc3)ccc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCc1ccccc1)C1CCN(CC1)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C27H29N3O3/c31-25-27(29-26(32)28-25,14-11-20-6-2-1-3-7-20)23-12-15-30(16-13-23)19-21-8-4-9-22(18-21)24-10-5-17-33-24/h1-10,17-18,23H,11-16,19H2,(H2,28,29,31,32)
• InChIKey: VGAPDDGGYMHLSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[3-(2-furyl)benzyl]-4-piperidinyl}-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.20054
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2306614
• LogD (pH = 7.4): 2.9512355
• Log P: 4.0301523
• 摩尔折射率: 127.1335 cm^3
• 极化性: 50.490456 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 4.41
• LOG S: -5.53
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7