2-(4-fluorophenyl)-N-{[(3S,4S)-3-hydroxy-1-(pyridine-2-carbonyl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 824416
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: N1(C(=O)c2ncccc2)C[C@H]([C@H](CNC(=O)Cc2ccc(F)cc2)CC1)O
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NC[C@@H]1CCN(C[C@H]1O)C(=O)c1ccccn1
• InChI: InChI=1S/C20H22FN3O3/c21-16-6-4-14(5-7-16)11-19(26)23-12-15-8-10-24(13-18(15)25)20(27)17-3-1-2-9-22-17/h1-7,9,15,18,25H,8,10-13H2,(H,23,26)/t15-,18+/m0/s1
• InChIKey: PNJZXWITVGTWOR-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-{[(3S,4S)-3-hydroxy-1-(pyridine-2-carbonyl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-{[(3S,4S)-3-hydroxy-1-(pyridine-2-carbonyl)piperidin-4-yl]methyl}acetamide
• 别名: 2-(4-fluorophenyl)-N-{[(3S*,4S*)-3-hydroxy-1-(pyridin-2-ylcarbonyl)piperidin-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.263714
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.87372065
• LogD (pH = 7.4): 0.8737359
• Log P: 0.87373614
• 摩尔折射率: 98.2455 cm^3
• 极化性: 37.402363 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.72
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5