{4-[(dimethylamino)methyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methanol

• ChemBase编号: 680780
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: c1(n(cnc1)C)CN1CCC(CN(C)C)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1cncn1C)CN(C)C
• InChI: InChI=1S/C14H26N4O/c1-16(2)10-14(11-19)4-6-18(7-5-14)9-13-8-15-12-17(13)3/h8,12,19H,4-7,9-11H2,1-3H3
• InChIKey: XASDXSSZQIYMEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(dimethylamino)methyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methanol
• IUPAC传统名: {4-[(dimethylamino)methyl]-1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl}methanol
• 别名: {4-[(dimethylamino)methyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.066948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.040214
• LogD (pH = 7.4): -2.9843078
• Log P: -0.47551367
• 摩尔折射率: 78.7716 cm^3
• 极化性: 30.258358 Å^3
• 极化表面积: 44.53 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: 1
• Log P: -0.89
• LOG S: 0.57
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5