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

• ChemBase编号: 817486
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@@H](NC(=O)C)Cc2nc[nH]c2)CC1)CC1CCC1
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1CCC(CC1)c1nccn1CC1CCC1)Cc1c[nH]cn1
• InChI: InChI=1S/C21H30N6O2/c1-15(28)25-19(11-18-12-22-14-24-18)21(29)26-8-5-17(6-9-26)20-23-7-10-27(20)13-16-3-2-4-16/h7,10,12,14,16-17,19H,2-6,8-9,11,13H2,1H3,(H,22,24)(H,25,28)/t19-/m0/s1
• InChIKey: ORUJIAYPCAQBSM-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -1.2913135
• LogD (pH = 7.4): 0.09054949
• Log P: 0.17134346
• 摩尔折射率: 109.1841 cm^3
• 极化性: 42.077305 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.312882
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: 0.51
• LOG S: -2.54
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2