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

• ChemBase编号: 764775
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: C1([C@](CCN(C1)Cc1ccc(cc1)OCCCN1CCOCC1)(O)C)(C)C
• Canonical SMILES: C[C@]1(O)CCN(CC1(C)C)Cc1ccc(cc1)OCCCN1CCOCC1
• InChI: InChI=1S/C22H36N2O3/c1-21(2)18-24(11-9-22(21,3)25)17-19-5-7-20(8-6-19)27-14-4-10-23-12-15-26-16-13-23/h5-8,25H,4,9-18H2,1-3H3/t22-/m0/s1
• InChIKey: XVLQMWUXQCKFGV-QFIPXVFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.505549
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.394272
• LogD (pH = 7.4): 0.72170776
• Log P: 2.1873865
• 摩尔折射率: 110.1447 cm^3
• 极化性: 43.376095 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.8
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7