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

• ChemBase编号: 360061
• 分子式: C25H28F2N4O3
• 平均质量: 470.5116264
• 单一同位素质量: 470.21294722
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(Cc2cc(c(cc2)F)F)CC1)CC1OCCC1
• Canonical SMILES: O=C1NC(C(=O)N1CC1CCCO1)(C1CCN(CC1)Cc1ccc(c(c1)F)F)c1ccccn1
• InChI: InChI=1S/C25H28F2N4O3/c26-20-7-6-17(14-21(20)27)15-30-11-8-18(9-12-30)25(22-5-1-2-10-28-22)23(32)31(24(33)29-25)16-19-4-3-13-34-19/h1-2,5-7,10,14,18-19H,3-4,8-9,11-13,15-16H2,(H,29,33)
• InChIKey: TXLUWDGOTVSGTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.253352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98288405
• LogD (pH = 7.4): 2.5741956
• Log P: 2.8698938
• 摩尔折射率: 121.3057 cm^3
• 极化性: 46.652218 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -5.27
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6