(3S,4S)-4-(4-fluorophenyl)-1-(isoquinoline-1-carbonyl)piperidin-3-ol

• ChemBase编号: 378483
• 分子式: C21H19FN2O2
• 平均质量: 350.3861632
• 单一同位素质量: 350.14305608
• SMILES: N1(C(=O)c2c3c(ccn2)cccc3)C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)C(=O)c1nccc2c1cccc2
• InChI: InChI=1S/C21H19FN2O2/c22-16-7-5-15(6-8-16)17-10-12-24(13-19(17)25)21(26)20-18-4-2-1-3-14(18)9-11-23-20/h1-9,11,17,19,25H,10,12-13H2/t17-,19+/m0/s1
• InChIKey: QZJZRIXQSUFIAC-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-(isoquinoline-1-carbonyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-(isoquinoline-1-carbonyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-(isoquinolin-1-ylcarbonyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.472293
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8457959
• LogD (pH = 7.4): 2.8458335
• Log P: 2.8458343
• 摩尔折射率: 97.1376 cm^3
• 极化性: 38.11611 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.9
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2