(3R,4R)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 774601
• 分子式: C19H27ClN2O2
• 平均质量: 350.88288
• 单一同位素质量: 350.17610579
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C19H27ClN2O2/c1-13-11-22(8-6-19(13,23)7-9-24-3)12-18-14(2)16-10-15(20)4-5-17(16)21-18/h4-5,10,13,21,23H,6-9,11-12H2,1-3H3/t13-,19-/m1/s1
• InChIKey: UDCZRKXPNJDZNE-BFUOFWGJSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.403163
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.23451057
• LogD (pH = 7.4): 1.4732665
• Log P: 2.785008
• 摩尔折射率: 99.3499 cm^3
• 极化性: 39.681297 Å^3
• 极化表面积: 48.49 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: 2
• Log P: 2.57
• LOG S: -2.94
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 5