1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 487821
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: N1(C(=O)Cn2cncc2)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)Cn1cncc1
• InChI: InChI=1S/C14H24N4O2/c1-16(2)6-12-5-13(10-19)8-18(7-12)14(20)9-17-4-3-15-11-17/h3-4,11-13,19H,5-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: KWNDPHDMGAJLCV-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(imidazol-1-yl)ethanone
• 别名: [(3S*,5R*)-5-[(dimethylamino)methyl]-1-(1H-imidazol-1-ylacetyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.2122636
• LogD (pH = 7.4): -3.459609
• Log P: -1.3043407
• 摩尔折射率: 78.0815 cm^3
• 极化性: 30.03819 Å^3
• 极化表面积: 61.6 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: -1.21
• LOG S: -2.42
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5