5-methyl-5-(piperidin-4-yl)-3-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 407968
• 分子式: C17H19F4N3O3
• 平均质量: 389.3446728
• 单一同位素质量: 389.13625436
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)C)Cc1c(c(c(c(c1F)F)OC)F)F
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)CN1C(=O)NC(C1=O)(C)C1CCNCC1
• InChI: InChI=1S/C17H19F4N3O3/c1-17(8-3-5-22-6-4-8)15(25)24(16(26)23-17)7-9-10(18)12(20)14(27-2)13(21)11(9)19/h8,22H,3-7H2,1-2H3,(H,23,26)
• InChIKey: RNCLMMPXJZVPJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-(piperidin-4-yl)-3-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-(piperidin-4-yl)-3-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]imidazolidine-2,4-dione
• 别名: 5-methyl-5-piperidin-4-yl-3-(2,3,5,6-tetrafluoro-4-methoxybenzyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 8.884613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5588713
• LogD (pH = 7.4): -0.86700326
• Log P: 0.28251445
• 摩尔折射率: 87.3172 cm^3
• 极化性: 32.86508 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.61
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4