3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]-5-{1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 368417
• 分子式: C25H37FN4O2
• 平均质量: 444.5852832
• 单一同位素质量: 444.29005466
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C/C(=C/C)/C)CC1)Cc1ccc(F)cc1)CCCN(C)C
• Canonical SMILES: C/C=C(/CN1CCC(CC1)C1(Cc2ccc(cc2)F)NC(=O)N(C1=O)CCCN(C)C)\C
• InChI: InChI=1S/C25H37FN4O2/c1-5-19(2)18-29-15-11-21(12-16-29)25(17-20-7-9-22(26)10-8-20)23(31)30(24(32)27-25)14-6-13-28(3)4/h5,7-10,21H,6,11-18H2,1-4H3,(H,27,32)/b19-5+
• InChIKey: RPTUCNHNDZIOHE-PTXOJBNSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]-5-{1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]-5-{1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-[3-(dimethylamino)propyl]-5-(4-fluorobenzyl)-5-{1-[(2E)-2-methyl-2-buten-1-yl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.257138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2562592
• LogD (pH = 7.4): -0.14371492
• Log P: 3.0141912
• 摩尔折射率: 127.5086 cm^3
• 极化性: 48.741386 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.46
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 8