[(3S,5R)-5-[(dimethylamino)methyl]-1-(5-methyl-2-phenylfuran-3-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 722470
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(C(=O)N2C[C@H](C[C@@H](C2)CO)CN(C)C)c(oc(c1)C)c1ccccc1
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C21H28N2O3/c1-15-9-19(20(26-15)18-7-5-4-6-8-18)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: UOOIPIDDDILPPV-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(dimethylamino)methyl]-1-(5-methyl-2-phenylfuran-3-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(dimethylamino)methyl]-1-(5-methyl-2-phenylfuran-3-carbonyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-5-[(dimethylamino)methyl]-1-(5-methyl-2-phenyl-3-furoyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7070246
• LogD (pH = 7.4): -0.41879827
• Log P: 1.6770861
• 摩尔折射率: 104.0784 cm^3
• 极化性: 40.744377 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: 1.66
• LOG S: -3.8
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5