3-[(3R,4S)-1-(1-benzofuran-5-ylmethyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol

• ChemBase编号: 748807
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C[C@H]([C@H](CC1)N(C)C)CCCO)Cc1cc2c(occ2)cc1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C19H28N2O2/c1-20(2)18-7-9-21(14-17(18)4-3-10-22)13-15-5-6-19-16(12-15)8-11-23-19/h5-6,8,11-12,17-18,22H,3-4,7,9-10,13-14H2,1-2H3/t17-,18+/m1/s1
• InChIKey: SGFKWHVJYULXOI-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1-benzofuran-5-ylmethyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(1-benzofuran-5-ylmethyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(1-benzofuran-5-ylmethyl)-4-(dimethylamino)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): -3.1972651
• LogD (pH = 7.4): -1.0609109
• Log P: 2.0323544
• 摩尔折射率: 94.44 cm^3
• 极化性: 37.93777 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.29
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6