{3-[(dimethylamino)methyl]-1-(1H-imidazol-4-ylmethyl)piperidin-3-yl}methanol

• ChemBase编号: 594157
• 分子式: C13H24N4O
• 平均质量: 252.35586
• 单一同位素质量: 252.19501141
• SMILES: C1(CN(Cc2nc[nH]c2)CCC1)(CN(C)C)CO
• Canonical SMILES: OCC1(CCCN(C1)Cc1c[nH]cn1)CN(C)C
• InChI: InChI=1S/C13H24N4O/c1-16(2)8-13(10-18)4-3-5-17(9-13)7-12-6-14-11-15-12/h6,11,18H,3-5,7-10H2,1-2H3,(H,14,15)
• InChIKey: HBYMINALDZBZJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(dimethylamino)methyl]-1-(1H-imidazol-4-ylmethyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(dimethylamino)methyl]-1-(1H-imidazol-4-ylmethyl)piperidin-3-yl}methanol
• 别名: [3-[(dimethylamino)methyl]-1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 12.90547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.4555993
• LogD (pH = 7.4): -2.2119865
• Log P: -0.38181153
• 摩尔折射率: 73.3212 cm^3
• 极化性: 28.497816 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.93
• LOG S: 0.6
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5