(3R,4R)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 718998
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)C1CCN(c2cc3c(cc2)CCC3)CC1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C1CCN(CC1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C23H36N2O2/c1-18-17-25(14-10-23(18,26)11-15-27-2)21-8-12-24(13-9-21)22-7-6-19-4-3-5-20(19)16-22/h6-7,16,18,21,26H,3-5,8-15,17H2,1-2H3/t18-,23-/m1/s1
• InChIKey: LTTLGHPKFNWOBW-WZONZLPQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1'-(2,3-dihydro-1H-inden-5-yl)-4-(2-methoxyethyl)-3-methyl-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.405636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58429474
• LogD (pH = 7.4): 0.62670636
• Log P: 2.8499174
• 摩尔折射率: 112.7581 cm^3
• 极化性: 43.27642 Å^3
• 极化表面积: 35.94 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: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.58
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5