(4S)-1-[(6-ethoxypyridin-3-yl)methyl]-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 465358
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: C1([C@](CCN(C1)Cc1cnc(cc1)OCC)(O)C)(C)C
• Canonical SMILES: CCOc1ccc(cn1)CN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C16H26N2O2/c1-5-20-14-7-6-13(10-17-14)11-18-9-8-16(4,19)15(2,3)12-18/h6-7,10,19H,5,8-9,11-12H2,1-4H3/t16-/m0/s1
• InChIKey: YINXIZULJRMYNG-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[(6-ethoxypyridin-3-yl)methyl]-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[(6-ethoxypyridin-3-yl)methyl]-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S)-1-[(6-ethoxy-3-pyridinyl)methyl]-3,3,4-trimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.5055485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4753183
• LogD (pH = 7.4): 1.2952236
• Log P: 2.060876
• 摩尔折射率: 81.0909 cm^3
• 极化性: 31.77959 Å^3
• 极化表面积: 45.59 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: 2.12
• LOG S: -2.03
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4