(4S)-1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 626354
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)CN1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)CN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C19H28N2O/c1-13-6-7-16-15(10-13)14(2)17(20-16)11-21-9-8-19(5,22)18(3,4)12-21/h6-7,10,20,22H,8-9,11-12H2,1-5H3/t19-/m0/s1
• InChIKey: TXYYIFMDRVPABF-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.504151
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.39270407
• LogD (pH = 7.4): 2.0367525
• Log P: 3.5305598
• 摩尔折射率: 92.7689 cm^3
• 极化性: 37.115044 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.33
• LOG S: -3.23
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 2