3-(oxolan-2-ylmethyl)-5-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-5-(pyridin-2-yl)imidazolidine-2,4-dione

• ChemBase编号: 460619
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(Cc2c(OCC=C)cccc2)CC1)CC1OCCC1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1
• InChI: InChI=1S/C28H34N4O4/c1-2-17-36-24-10-4-3-8-21(24)19-31-15-12-22(13-16-31)28(25-11-5-6-14-29-25)26(33)32(27(34)30-28)20-23-9-7-18-35-23/h2-6,8,10-11,14,22-23H,1,7,9,12-13,15-20H2,(H,30,34)
• InChIKey: XSOPXJDSYGAUBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-2-ylmethyl)-5-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-5-(pyridin-2-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(oxolan-2-ylmethyl)-5-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-5-(pyridin-2-yl)imidazolidine-2,4-dione
• 别名: 5-{1-[2-(allyloxy)benzyl]-4-piperidinyl}-5-(2-pyridinyl)-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.543028
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.611157
• LogD (pH = 7.4): 2.3855398
• Log P: 3.1580684
• 摩尔折射率: 136.4988 cm^3
• 极化性: 53.21162 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -4.91
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 9