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

• ChemBase编号: 561680
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: C(=O)(N1CCC(c2ncc[nH]2)CC1)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: N[C@H](C(=O)N1CCC(CC1)c1[nH]ccn1)Cc1nc[nH]c1
• InChI: InChI=1S/C14H20N6O/c15-12(7-11-8-16-9-19-11)14(21)20-5-1-10(2-6-20)13-17-3-4-18-13/h3-4,8-10,12H,1-2,5-7,15H2,(H,16,19)(H,17,18)/t12-/m0/s1
• InChIKey: NPBHUTQBSQMQPL-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.682137
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.54996
• LogD (pH = 7.4): -1.719322
• Log P: -1.0963252
• 摩尔折射率: 78.3006 cm^3
• 极化性: 30.305511 Å^3
• 极化表面积: 103.69 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: -1.25
• LOG S: -1.55
• 极化表面积: 103.69 Å^2
• 可自由旋转的化学键: 4