2-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)-8-fluoroquinoline

• ChemBase编号: 551016
• 分子式: C21H28FN3O
• 平均质量: 357.4649232
• 单一同位素质量: 357.22164075
• SMILES: N1(C2CCN(Cc3nc4c(F)cccc4cc3)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C21H28FN3O/c1-15-12-25(13-16(2)26-15)19-8-10-24(11-9-19)14-18-7-6-17-4-3-5-20(22)21(17)23-18/h3-7,15-16,19H,8-14H2,1-2H3/t15-,16+
• InChIKey: GJINDMYQGLDOCR-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)-8-fluoroquinoline
• IUPAC传统名: 2-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)-8-fluoroquinoline
• 别名: 2-({4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}methyl)-8-fluoroquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.41987148
• LogD (pH = 7.4): 1.6339538
• Log P: 2.9379268
• 摩尔折射率: 101.5794 cm^3
• 极化性: 40.989216 Å^3
• 极化表面积: 28.6 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: 0
• Log P: 2.65
• LOG S: -3.06
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3