[(3R,5R)-5-[(dimethylamino)methyl]-1-(4-methyl-1H-imidazole-2-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 534224
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: N1(C(=O)c2nc(c[nH]2)C)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C14H24N4O2/c1-10-5-15-13(16-10)14(20)18-7-11(6-17(2)3)4-12(8-18)9-19/h5,11-12,19H,4,6-9H2,1-3H3,(H,15,16)/t11-,12-/m1/s1
• InChIKey: WMJJKYKTLSLPKX-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-[(dimethylamino)methyl]-1-(4-methyl-1H-imidazole-2-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-[(dimethylamino)methyl]-1-(4-methyl-1H-imidazole-2-carbonyl)piperidin-3-yl]methanol
• 别名: {(3R*,5R*)-5-[(dimethylamino)methyl]-1-[(4-methyl-1H-imidazol-2-yl)carbonyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 11.250316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.225419
• LogD (pH = 7.4): -2.935469
• Log P: -0.9844117
• 摩尔折射率: 78.4251 cm^3
• 极化性: 29.76369 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.1
• LOG S: -2.49
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4