3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-1-benzofuran-7-carbonyl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 665740
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(C(=O)N2C[C@H]([C@H](CC2)N(C)C)CCCO)c2oc(cc2ccc1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1cccc2c1oc(c2)C
• InChI: InChI=1S/C20H28N2O3/c1-14-12-15-6-4-8-17(19(15)25-14)20(24)22-10-9-18(21(2)3)16(13-22)7-5-11-23/h4,6,8,12,16,18,23H,5,7,9-11,13H2,1-3H3/t16-,18+/m1/s1
• InChIKey: CTUWWZRMVQTDJX-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-1-benzofuran-7-carbonyl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-1-benzofuran-7-carbonyl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(2-methyl-1-benzofuran-7-yl)carbonyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8649921
• LogD (pH = 7.4): -0.90285075
• Log P: 1.5885113
• 摩尔折射率: 99.9188 cm^3
• 极化性: 39.139782 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: 1.23
• LOG S: -2.76
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5