3-[(dimethylamino)methyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-ol

• ChemBase编号: 615493
• 分子式: C13H24N4O
• 平均质量: 252.35586
• 单一同位素质量: 252.19501141
• SMILES: c1(n(ccn1)C)CN1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1nccn1C)C
• InChI: InChI=1S/C13H24N4O/c1-15(2)10-13(18)5-4-7-17(11-13)9-12-14-6-8-16(12)3/h6,8,18H,4-5,7,9-11H2,1-3H3
• InChIKey: ZCONWDHYOPIHIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-piperidinol

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.07
• LOG S: 0.03
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): -4.221197
• LogD (pH = 7.4): -2.2063227
• Log P: -0.18910916
• 摩尔折射率: 73.1914 cm^3
• 极化性: 28.417562 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.041568
• 质子受体: 4