2-(3-{[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl}-1H-indol-1-yl)acetamide

• ChemBase编号: 824836
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: n1(cc(c2c1cccc2)CN1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O)CC(=O)N
• Canonical SMILES: NC(=O)Cn1cc(c2c1cccc2)CN1CC[C@H]([C@@H](C1)O)c1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3O2/c23-17-7-5-15(6-8-17)19-9-10-25(13-21(19)27)11-16-12-26(14-22(24)28)20-4-2-1-3-18(16)20/h1-8,12,19,21,27H,9-11,13-14H2,(H2,24,28)/t19-,21+/m0/s1
• InChIKey: WIRXDKLWQYJSQE-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl}-1H-indol-1-yl)acetamide
• IUPAC传统名: 2-(3-{[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl}indol-1-yl)acetamide
• 别名: 2-(3-{[(3S*,4S*)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl}-1H-indol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.466025
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9401152
• LogD (pH = 7.4): 0.5825795
• Log P: 2.3250625
• 摩尔折射率: 106.7772 cm^3
• 极化性: 42.04606 Å^3
• 极化表面积: 71.49 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: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.3
• 极化表面积: 71.49 Å^2
• 可自由旋转的化学键: 5