(4S)-1-(1H-indol-5-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 789254
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C1([C@](CCN(C1)Cc1cc2c([nH]cc2)cc1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C18H26N2O2/c1-17(2)12-20(9-7-18(17,21)13-22-3)11-14-4-5-16-15(10-14)6-8-19-16/h4-6,8,10,19,21H,7,9,11-13H2,1-3H3/t18-/m1/s1
• InChIKey: QPNDHMVDFBNEKO-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(1H-indol-5-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(1H-indol-5-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1-(1H-indol-5-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.547824
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9583865
• LogD (pH = 7.4): 0.6853408
• Log P: 2.1799326
• 摩尔折射率: 89.1039 cm^3
• 极化性: 36.081726 Å^3
• 极化表面积: 48.49 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: 2
• Log P: 1.85
• LOG S: -1.98
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 4