N-[(2S)-1-[4-(3-cyanophenyl)-3-oxopiperazin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]acetamide

• ChemBase编号: 516707
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: N1(C(=O)CN(C(=O)[C@@H](NC(=O)C)Cc2nc[nH]c2)CC1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)N1CCN(CC1=O)C(=O)[C@H](Cc1c[nH]cn1)NC(=O)C
• InChI: InChI=1S/C19H20N6O3/c1-13(26)23-17(8-15-10-21-12-22-15)19(28)24-5-6-25(18(27)11-24)16-4-2-3-14(7-16)9-20/h2-4,7,10,12,17H,5-6,8,11H2,1H3,(H,21,22)(H,23,26)/t17-/m0/s1
• InChIKey: NIGLUILGONINBR-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-[4-(3-cyanophenyl)-3-oxopiperazin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-[4-(3-cyanophenyl)-3-oxopiperazin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]acetamide
• 别名: N-[(1S)-2-[4-(3-cyanophenyl)-3-oxo-1-piperazinyl]-1-(1H-imidazol-4-ylmethyl)-2-oxoethyl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.964774
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8731579
• LogD (pH = 7.4): -1.1411357
• Log P: -1.0908529
• 摩尔折射率: 99.7831 cm^3
• 极化性: 38.089535 Å^3
• 极化表面积: 122.19 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: 5
• 质子供体: 2
• Log P: -0.4
• LOG S: -3.21
• 极化表面积: 122.19 Å^2
• 可自由旋转的化学键: 5