5-({methyl[(1-methylpiperidin-3-yl)methyl]amino}methyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

• ChemBase编号: 779445
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: c1(c([nH]c(=O)[nH]1)CN(CC1CN(CCC1)C)C)C(=O)O
• Canonical SMILES: CN(Cc1[nH]c(=O)[nH]c1C(=O)O)CC1CCCN(C1)C
• InChI: InChI=1S/C13H22N4O3/c1-16-5-3-4-9(6-16)7-17(2)8-10-11(12(18)19)15-13(20)14-10/h9H,3-8H2,1-2H3,(H,18,19)(H2,14,15,20)
• InChIKey: HQMLPGLVYYJKPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({methyl[(1-methylpiperidin-3-yl)methyl]amino}methyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-({methyl[(1-methylpiperidin-3-yl)methyl]amino}methyl)-2-oxo-1,3-dihydroimidazole-4-carboxylic acid
• 别名: 5-({methyl[(1-methylpiperidin-3-yl)methyl]amino}methyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: 2.22
• LOG S: -3.15
• 极化表面积: 92.43 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 2.9990592
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.439225
• LogD (pH = 7.4): -3.187122
• Log P: -3.1183534
• 摩尔折射率: 76.9098 cm^3
• 极化性: 28.932972 Å^3
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 5