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

• ChemBase编号: 418588
• 分子式: C26H29F2N3O4
• 平均质量: 485.5229664
• 单一同位素质量: 485.21261286
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2cc(F)ccc2)CC1)Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)C(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C26H29F2N3O4/c1-35-14-13-31-24(33)26(29-25(31)34,17-18-5-7-21(27)8-6-18)20-9-11-30(12-10-20)23(32)16-19-3-2-4-22(28)15-19/h2-8,15,20H,9-14,16-17H2,1H3,(H,29,34)
• InChIKey: BWLRSNDETICBNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.715956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8615708
• LogD (pH = 7.4): 2.8613663
• Log P: 2.8615735
• 摩尔折射率: 125.7589 cm^3
• 极化性: 47.98065 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.7
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7