(2S,3R)-2-amino-1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-hydroxybutan-1-one

• ChemBase编号: 358806
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)[C@H]([C@H](O)C)N)CC1)c1cc(F)ccc1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F)N)O
• InChI: InChI=1S/C18H23FN4O2/c1-11(24)16(20)18(25)23-7-5-12(6-8-23)17-15(10-21-22-17)13-3-2-4-14(19)9-13/h2-4,9-12,16,24H,5-8,20H2,1H3,(H,21,22)/t11-,16+/m1/s1
• InChIKey: KRRTWJLBGZXFBE-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-amino-1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-hydroxybutan-1-one
• IUPAC传统名: (2S,3R)-2-amino-1-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-3-hydroxybutan-1-one
• 别名: (2R,3S)-3-amino-4-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 13.907364
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6841154
• LogD (pH = 7.4): 0.009403512
• Log P: 0.63871115
• 摩尔折射率: 93.8555 cm^3
• 极化性: 36.939556 Å^3
• 极化表面积: 95.24 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: 4
• 质子供体: 3
• Log P: 1.98
• LOG S: -3.42
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 4