N-[(2S)-1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]acetamide

• ChemBase编号: 368750
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: C(=O)(N1CCN(Cc2cc(F)ccc2)CC1)[C@@H](NC(=O)C)Cc1nc[nH]c1
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1CCN(CC1)Cc1cccc(c1)F)Cc1c[nH]cn1
• InChI: InChI=1S/C19H24FN5O2/c1-14(26)23-18(10-17-11-21-13-22-17)19(27)25-7-5-24(6-8-25)12-15-3-2-4-16(20)9-15/h2-4,9,11,13,18H,5-8,10,12H2,1H3,(H,21,22)(H,23,26)/t18-/m0/s1
• InChIKey: GUYDBYMHEZBAMX-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.325466
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4333851
• LogD (pH = 7.4): 0.08306642
• Log P: 0.1625192
• 摩尔折射率: 99.4318 cm^3
• 极化性: 38.063663 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.25
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6