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

• ChemBase编号: 385711
• 分子式: C26H29FN4O4
• 平均质量: 480.5312632
• 单一同位素质量: 480.21728365
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)Cc2cc(F)ccc2)CC1)CC1OCCC1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1cccnc1
• InChI: InChI=1S/C26H29FN4O4/c27-21-6-1-4-18(14-21)15-23(32)30-11-8-19(9-12-30)26(20-5-2-10-28-16-20)24(33)31(25(34)29-26)17-22-7-3-13-35-22/h1-2,4-6,10,14,16,19,22H,3,7-9,11-13,15,17H2,(H,29,34)
• InChIKey: JCCOMOBILICWLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.662918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6208377
• LogD (pH = 7.4): 1.6770853
• Log P: 1.6781025
• 摩尔折射率: 125.8418 cm^3
• 极化性: 48.49984 Å^3
• 极化表面积: 91.84 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: 2.07
• LOG S: -5.67
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6