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

• ChemBase编号: 709700
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)[C@@H](NC(=O)C)Cc2nc[nH]c2)CC1
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1CCC(CC1)c1nccn1C)Cc1nc[nH]c1
• InChI: InChI=1S/C17H24N6O2/c1-12(24)21-15(9-14-10-18-11-20-14)17(25)23-6-3-13(4-7-23)16-19-5-8-22(16)2/h5,8,10-11,13,15H,3-4,6-7,9H2,1-2H3,(H,18,20)(H,21,24)/t15-/m0/s1
• InChIKey: DWKHAPDHSNPEDD-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-3-(1H-imidazol-4-yl)-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-3-(1H-imidazol-4-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide
• 别名: N-{(1S)-1-(1H-imidazol-4-ylmethyl)-2-[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.380091
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5319974
• LogD (pH = 7.4): -1.1367116
• Log P: -1.0538025
• 摩尔折射率: 92.6411 cm^3
• 极化性: 35.457645 Å^3
• 极化表面积: 95.91 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: 4
• 质子供体: 2
• Log P: -0.96
• LOG S: -2.2
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5