(2S)-2-amino-1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-3-(1H-imidazol-4-yl)propan-1-one

• ChemBase编号: 514354
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: C(=O)(N1CCC(Cc2ccc(F)cc2)CC1)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)[C@H](Cc1c[nH]cn1)N
• InChI: InChI=1S/C18H23FN4O/c19-15-3-1-13(2-4-15)9-14-5-7-23(8-6-14)18(24)17(20)10-16-11-21-12-22-16/h1-4,11-12,14,17H,5-10,20H2,(H,21,22)/t17-/m0/s1
• InChIKey: QPXVLRRVJPQXDD-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-3-(1H-imidazol-4-yl)propan-1-one
• IUPAC传统名: (2S)-2-amino-1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-3-(1H-imidazol-4-yl)propan-1-one
• 别名: (2S)-1-[4-(4-fluorobenzyl)-1-piperidinyl]-3-(1H-imidazol-4-yl)-1-oxo-2-propanamine

理论计算性质

JChem

• Acid pKa: 13.09211
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1975415
• LogD (pH = 7.4): 0.9100877
• Log P: 1.4878378
• 摩尔折射率: 90.7119 cm^3
• 极化性: 34.902706 Å^3
• 极化表面积: 75.01 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: 1.89
• LOG S: -3.22
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5