(2S)-2-amino-1-(3,3-diphenylpiperidin-1-yl)-3-(1H-imidazol-4-yl)propan-1-one

• ChemBase编号: 385400
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C(=O)[C@H](Cc2nc[nH]c2)N)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c24-21(14-20-15-25-17-26-20)22(28)27-13-7-12-23(16-27,18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,15,17,21H,7,12-14,16,24H2,(H,25,26)/t21-/m0/s1
• InChIKey: QHIYIDAEHPEITQ-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-(3,3-diphenylpiperidin-1-yl)-3-(1H-imidazol-4-yl)propan-1-one
• IUPAC传统名: (2S)-2-amino-1-(3,3-diphenylpiperidin-1-yl)-3-(1H-imidazol-4-yl)propan-1-one
• 别名: (2S)-1-(3,3-diphenylpiperidin-1-yl)-3-(1H-imidazol-4-yl)-1-oxopropan-2-amine

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): -0.19503422
• LogD (pH = 7.4): 1.9125912
• Log P: 2.4903257
• 摩尔折射率: 120.805 cm^3
• 极化性: 43.08211 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: 2.88
• LOG S: -4.31
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5