4-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]phenol

• ChemBase编号: 335234
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(C(=O)c2ccc(cc2)O)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)c1ccc(cc1)O
• InChI: InChI=1S/C16H24N2O3/c1-17(2)8-12-7-13(11-19)10-18(9-12)16(21)14-3-5-15(20)6-4-14/h3-6,12-13,19-20H,7-11H2,1-2H3/t12-,13+/m1/s1
• InChIKey: ODWOICZIPKDQDF-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]phenol
• IUPAC传统名: 4-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]phenol
• 别名: 4-{[(3R*,5S*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.424421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8739686
• LogD (pH = 7.4): -1.5087762
• Log P: -0.64029187
• 摩尔折射率: 83.3825 cm^3
• 极化性: 31.758942 Å^3
• 极化表面积: 64.01 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: -0.58
• LOG S: -2.22
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4