N-[4-(4-{[3-(1H-imidazol-1-yl)-1-phenylpropyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide

• ChemBase编号: 597143
• 分子式: C28H31N7O
• 平均质量: 481.59204
• 单一同位素质量: 481.25900865
• SMILES: C(=O)(c1nccnc1)Nc1ccc(N2CCC(NC(CCn3cncc3)c3ccccc3)CC2)cc1
• Canonical SMILES: O=C(c1cnccn1)Nc1ccc(cc1)N1CCC(CC1)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C28H31N7O/c36-28(27-20-29-13-14-31-27)33-23-6-8-25(9-7-23)35-17-10-24(11-18-35)32-26(22-4-2-1-3-5-22)12-16-34-19-15-30-21-34/h1-9,13-15,19-21,24,26,32H,10-12,16-18H2,(H,33,36)
• InChIKey: BUDRWBWXTLQOMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[3-(1H-imidazol-1-yl)-1-phenylpropyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide
• IUPAC传统名: N-[4-(4-{[3-(imidazol-1-yl)-1-phenylpropyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide
• 别名: N-[4-(4-{[3-(1H-imidazol-1-yl)-1-phenylpropyl]amino}-1-piperidinyl)phenyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.1589985
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.231116
• LogD (pH = 7.4): 0.035590313
• Log P: 2.518565
• 摩尔折射率: 142.5794 cm^3
• 极化性: 53.744915 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.03
• LOG S: -5.68
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 9