(4S)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 747264
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C18H26ClN3O2/c1-17(2)11-22(9-8-18(17,23)12-24-4)10-14-16-13(19)6-5-7-15(16)21(3)20-14/h5-7,23H,8-12H2,1-4H3/t18-/m1/s1
• InChIKey: PPPDBDWXUBKJED-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.548403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50701904
• LogD (pH = 7.4): 1.9992054
• Log P: 2.213425
• 摩尔折射率: 107.5311 cm^3
• 极化性: 38.799118 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.67
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4