(4S)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 742036
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1cc2c(n1C)ccc(c2)F
• InChI: InChI=1S/C19H27FN2O2/c1-18(2)12-22(8-7-19(18,23)13-24-4)11-16-10-14-9-15(20)5-6-17(14)21(16)3/h5-6,9-10,23H,7-8,11-13H2,1-4H3/t19-/m1/s1
• InChIKey: NTMKWQVTXCBKOT-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[(5-fluoro-1-methylindol-2-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.5484085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31971118
• LogD (pH = 7.4): 1.445976
• Log P: 2.4663117
• 摩尔折射率: 94.0945 cm^3
• 极化性: 37.460617 Å^3
• 极化表面积: 37.63 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: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.67
• 极化表面积: 37.63 Å^2
• 可自由旋转的化学键: 4