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

• ChemBase编号: 456496
• 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(CC1)C/C=C/c1c(OC)cccc1)CC1OCCC1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1
• InChI: InChI=1S/C28H34N4O4/c1-35-24-11-3-2-8-21(24)9-6-16-31-17-13-22(14-18-31)28(25-12-4-5-15-29-25)26(33)32(27(34)30-28)20-23-10-7-19-36-23/h2-6,8-9,11-12,15,22-23H,7,10,13-14,16-20H2,1H3,(H,30,34)/b9-6+
• InChIKey: DCQRGUMXJILHCE-RMKNXTFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.626369
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.67836803
• LogD (pH = 7.4): 2.4290302
• Log P: 3.0367343
• 摩尔折射率: 137.6547 cm^3
• 极化性: 53.288895 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -5.59
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 7