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

• ChemBase编号: 426849
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(c(cc2c(n1)cccc2)CN1CC([C@](CC1)(O)C)(C)C)N1CCOCC1
• Canonical SMILES: C[C@]1(O)CCN(CC1(C)C)Cc1cc2ccccc2nc1N1CCOCC1
• InChI: InChI=1S/C22H31N3O2/c1-21(2)16-24(9-8-22(21,3)26)15-18-14-17-6-4-5-7-19(17)23-20(18)25-10-12-27-13-11-25/h4-7,14,26H,8-13,15-16H2,1-3H3/t22-/m0/s1
• InChIKey: YYKJYGMBQCMDFZ-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3,3,4-trimethyl-1-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: (4S)-3,3,4-trimethyl-1-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}piperidin-4-ol
• 别名: (4S*)-3,3,4-trimethyl-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]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): 0.2712923
• LogD (pH = 7.4): 2.0334926
• Log P: 3.1266096
• 摩尔折射率: 109.4604 cm^3
• 极化性: 43.4158 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.67
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 3