3-[(dimethylamino)methyl]-1-(4-methyl-1H-imidazole-5-carbonyl)piperidin-3-ol

• ChemBase编号: 745757
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: c1(C(=O)N2CC(CN(C)C)(O)CCC2)c(nc[nH]1)C
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1[nH]cnc1C)C
• InChI: InChI=1S/C13H22N4O2/c1-10-11(15-9-14-10)12(18)17-6-4-5-13(19,8-17)7-16(2)3/h9,19H,4-8H2,1-3H3,(H,14,15)
• InChIKey: KVENEKDWUUYPCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(4-methyl-1H-imidazole-5-carbonyl)piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(5-methyl-3H-imidazole-4-carbonyl)piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 10.924647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.4059725
• LogD (pH = 7.4): -2.6801388
• Log P: -1.1630092
• 摩尔折射率: 73.7658 cm^3
• 极化性: 27.924795 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.02
• LOG S: -1.58
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3