3-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(3-methylbutyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 579092
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCNCC1)Cc1n(ccn1)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1nccn1C)C1CCNCC1)C
• InChI: InChI=1S/C18H29N5O2/c1-13(2)4-7-18(14-5-8-19-9-6-14)16(24)23(17(25)21-18)12-15-20-10-11-22(15)3/h10-11,13-14,19H,4-9,12H2,1-3H3,(H,21,25)
• InChIKey: XAPKFSRAQHQQPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(3-methylbutyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-methylbutyl)-3-[(1-methylimidazol-2-yl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-(3-methylbutyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.630069
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6389327
• LogD (pH = 7.4): -1.4442962
• Log P: 0.9776934
• 摩尔折射率: 95.4415 cm^3
• 极化性: 37.186687 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.24
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6