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

• ChemBase编号: 368943
• 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(cc(c2)F)F)CC1)CC1OCCC1
• Canonical SMILES: Fc1cc(CN2CCC(CC2)C2(NC(=O)N(C2=O)CC2CCCO2)c2ccccn2)cc(c1)F
• InChI: InChI=1S/C25H28F2N4O3/c26-19-12-17(13-20(27)14-19)15-30-9-6-18(7-10-30)25(22-5-1-2-8-28-22)23(32)31(24(33)29-25)16-21-4-3-11-34-21/h1-2,5,8,12-14,18,21H,3-4,6-7,9-11,15-16H2,(H,29,33)
• InChIKey: ZMFAVTRFWDUGBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.072862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0085648
• LogD (pH = 7.4): 2.5867507
• Log P: 2.8698938
• 摩尔折射率: 121.3057 cm^3
• 极化性: 46.654297 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: 1.66
• LOG S: -5.32
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6