3-(1H-imidazol-5-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-(1H-pyrrol-1-yl)propan-1-one

• ChemBase编号: 515999
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: C(=O)(C(n1cccc1)Cc1[nH]cnc1)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)C(n1cccc1)Cc1cnc[nH]1
• InChI: InChI=1S/C22H27N5O/c1-18-5-4-6-19(13-18)16-25-9-11-27(12-10-25)22(28)21(26-7-2-3-8-26)14-20-15-23-17-24-20/h2-8,13,15,17,21H,9-12,14,16H2,1H3,(H,23,24)
• InChIKey: FAXYUJUDOWNXPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-5-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-(1H-pyrrol-1-yl)propan-1-one
• IUPAC传统名: 3-(3H-imidazol-4-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-(pyrrol-1-yl)propan-1-one
• 别名: 1-[3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanoyl]-4-(3-methylbenzyl)piperazine

理论计算性质

JChem

• Acid pKa: 12.914118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23823498
• LogD (pH = 7.4): 2.069278
• Log P: 2.2781332
• 摩尔折射率: 111.1732 cm^3
• 极化性: 42.54028 Å^3
• 极化表面积: 57.16 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: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.33
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 6