2-phenyl-N-[1-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 842259
• 分子式: C26H28N6O
• 平均质量: 440.54012
• 单一同位素质量: 440.23245955
• SMILES: c1(n(ncc1)C1CCN(Cc2n(ccc2)c2cnccc2)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cccn1c1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C26H28N6O/c33-26(18-21-6-2-1-3-7-21)29-25-10-14-28-32(25)22-11-16-30(17-12-22)20-24-9-5-15-31(24)23-8-4-13-27-19-23/h1-10,13-15,19,22H,11-12,16-18,20H2,(H,29,33)
• InChIKey: VBRQKYINTRJIOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-[1-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-phenyl-N-[2-(1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidin-4-yl)pyrazol-3-yl]acetamide
• 别名: 2-phenyl-N-[1-(1-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.40997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18192612
• LogD (pH = 7.4): 2.066554
• Log P: 2.9775736
• 摩尔折射率: 151.3363 cm^3
• 极化性: 50.0684 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.81
• LOG S: -6.24
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7