5-[1-(3-fluorobenzoyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 495597
• 分子式: C25H23FN4O3S
• 平均质量: 478.5385232
• 单一同位素质量: 478.14748984
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)c2cc(F)ccc2)CC1)Cc1cscc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)Cc1cscc1)c1cccnc1
• InChI: InChI=1S/C25H23FN4O3S/c26-21-5-1-3-18(13-21)22(31)29-10-6-19(7-11-29)25(20-4-2-9-27-14-20)23(32)30(24(33)28-25)15-17-8-12-34-16-17/h1-5,8-9,12-14,16,19H,6-7,10-11,15H2,(H,28,33)
• InChIKey: BHDFSCHTXQXYJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3-fluorobenzoyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(3-fluorobenzoyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(3-fluorobenzoyl)-4-piperidinyl]-5-(3-pyridinyl)-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.270911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7269936
• LogD (pH = 7.4): 2.782902
• Log P: 2.7842631
• 摩尔折射率: 125.2541 cm^3
• 极化性: 47.36663 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -6.52
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5