[(3R,5R)-5-(morpholin-4-ylmethyl)-1-(quinoline-2-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 434264
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)c2nc3c(cc2)cccc3)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H27N3O3/c25-15-17-11-16(12-23-7-9-27-10-8-23)13-24(14-17)21(26)20-6-5-18-3-1-2-4-19(18)22-20/h1-6,16-17,25H,7-15H2/t16-,17-/m1/s1
• InChIKey: RKWVPRWAWSBMNK-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-(morpholin-4-ylmethyl)-1-(quinoline-2-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-(morpholin-4-ylmethyl)-1-(quinoline-2-carbonyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-5-(morpholin-4-ylmethyl)-1-(quinolin-2-ylcarbonyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4300585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6179156
• LogD (pH = 7.4): 0.87817734
• Log P: 1.0950574
• 摩尔折射率: 104.0254 cm^3
• 极化性: 41.41912 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.81
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4