5-[(4-fluorophenyl)methyl]-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-3-(oxolan-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 520748
• 分子式: C27H30FN3O5
• 平均质量: 495.5426032
• 单一同位素质量: 495.2169493
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(OC)ccc2)CC1)Cc1ccc(F)cc1)C1CCOC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC(CC1)C1(Cc2ccc(cc2)F)NC(=O)N(C1=O)C1CCOC1
• InChI: InChI=1S/C27H30FN3O5/c1-35-23-4-2-3-19(15-23)24(32)30-12-9-20(10-13-30)27(16-18-5-7-21(28)8-6-18)25(33)31(26(34)29-27)22-11-14-36-17-22/h2-8,15,20,22H,9-14,16-17H2,1H3,(H,29,34)
• InChIKey: RLVUJKOFECLJSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-fluorophenyl)methyl]-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-3-(oxolan-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(4-fluorophenyl)methyl]-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-3-(oxolan-3-yl)imidazolidine-2,4-dione
• 别名: 5-(4-fluorobenzyl)-5-[1-(3-methoxybenzoyl)-4-piperidinyl]-3-(tetrahydro-3-furanyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.542185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5292327
• LogD (pH = 7.4): 2.5289276
• Log P: 2.5292368
• 摩尔折射率: 130.5209 cm^3
• 极化性: 49.871407 Å^3
• 极化表面积: 88.18 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: 1.34
• LOG S: -5.11
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5