5-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione

• ChemBase编号: 374898
• 分子式: C25H34FN3O3
• 平均质量: 443.5541632
• 单一同位素质量: 443.25842018
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC2CC=CCC2)CC1)Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C25H34FN3O3/c1-32-16-15-29-23(30)25(27-24(29)31,17-19-7-9-22(26)10-8-19)21-11-13-28(14-12-21)18-20-5-3-2-4-6-20/h2-3,7-10,20-21H,4-6,11-18H2,1H3,(H,27,31)
• InChIKey: ZBSRJTPZSUHZIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.098849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.04443326
• LogD (pH = 7.4): 0.9104364
• Log P: 3.0911834
• 摩尔折射率: 123.411 cm^3
• 极化性: 47.194923 Å^3
• 极化表面积: 61.88 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: 2.71
• LOG S: -3.87
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7