(4S)-3,3,4-trimethyl-1-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperidin-4-ol

• ChemBase编号: 864060
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: C1([C@](CCN(C1)Cc1c(OCCN2CCOCC2)cccc1)(O)C)(C)C
• Canonical SMILES: C[C@]1(O)CCN(CC1(C)C)Cc1ccccc1OCCN1CCOCC1
• InChI: InChI=1S/C21H34N2O3/c1-20(2)17-23(9-8-21(20,3)24)16-18-6-4-5-7-19(18)26-15-12-22-10-13-25-14-11-22/h4-7,24H,8-17H2,1-3H3/t21-/m0/s1
• InChIKey: QHWYBHHUZUSCAY-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3,3,4-trimethyl-1-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperidin-4-ol
• IUPAC传统名: (4S)-3,3,4-trimethyl-1-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperidin-4-ol
• 别名: (4S*)-3,3,4-trimethyl-1-[2-(2-morpholin-4-ylethoxy)benzyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.5055485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7657776
• LogD (pH = 7.4): 1.021648
• Log P: 2.1274269
• 摩尔折射率: 105.2793 cm^3
• 极化性: 41.533134 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.33
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6