[(3R,5R)-5-[(dimethylamino)methyl]-1-[4-(5-methylfuran-2-yl)benzoyl]piperidin-3-yl]methanol

• ChemBase编号: 428893
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)c2ccc(c3oc(cc3)C)cc2)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)c1ccc(o1)C
• InChI: InChI=1S/C21H28N2O3/c1-15-4-9-20(26-15)18-5-7-19(8-6-18)21(25)23-12-16(11-22(2)3)10-17(13-23)14-24/h4-9,16-17,24H,10-14H2,1-3H3/t16-,17-/m1/s1
• InChIKey: XQQQBAQFFUNNLN-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7070247
• LogD (pH = 7.4): -0.41879827
• Log P: 1.6770861
• 摩尔折射率: 104.0784 cm^3
• 极化性: 40.73523 Å^3
• 极化表面积: 56.92 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: -3.8
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5