5-[(4-fluorophenyl)methyl]-5-{1-[(4-hydroxyphenyl)methyl]piperidin-4-yl}-3-(2-methoxyethyl)imidazolidine-2,4-dione

• ChemBase编号: 371677
• 分子式: C25H30FN3O4
• 平均质量: 455.5218032
• 单一同位素质量: 455.22203468
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(cc2)O)CC1)Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)Cc1ccc(cc1)O
• InChI: InChI=1S/C25H30FN3O4/c1-33-15-14-29-23(31)25(27-24(29)32,16-18-2-6-21(26)7-3-18)20-10-12-28(13-11-20)17-19-4-8-22(30)9-5-19/h2-9,20,30H,10-17H2,1H3,(H,27,32)
• InChIKey: JDKSGMTZSLHXGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-fluorophenyl)methyl]-5-{1-[(4-hydroxyphenyl)methyl]piperidin-4-yl}-3-(2-methoxyethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(4-fluorophenyl)methyl]-5-{1-[(4-hydroxyphenyl)methyl]piperidin-4-yl}-3-(2-methoxyethyl)imidazolidine-2,4-dione
• 别名: 5-(4-fluorobenzyl)-5-[1-(4-hydroxybenzyl)-4-piperidinyl]-3-(2-methoxyethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.514863
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23995376
• LogD (pH = 7.4): 1.9941452
• Log P: 2.8430538
• 摩尔折射率: 123.1429 cm^3
• 极化性: 47.32741 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.37
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7