N-{1-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide

• ChemBase编号: 728013
• 分子式: C25H35N5O2
• 平均质量: 437.5777
• 单一同位素质量: 437.27907539
• SMILES: c1(n(ncc1)C1CCN(C2CCN(CC2)Cc2ccccc2)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C25H35N5O2/c31-25(21-11-17-32-19-21)27-24-6-12-26-30(24)23-9-15-29(16-10-23)22-7-13-28(14-8-22)18-20-4-2-1-3-5-20/h1-6,12,21-23H,7-11,13-19H2,(H,27,31)
• InChIKey: KZQRVMMNPOLWEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC传统名: N-{2-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• 别名: N-[1-(1'-benzyl-1,4'-bipiperidin-4-yl)-1H-pyrazol-5-yl]tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.384412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4886308
• LogD (pH = 7.4): -0.97575974
• Log P: 1.6385372
• 摩尔折射率: 138.5882 cm^3
• 极化性: 48.870872 Å^3
• 极化表面积: 62.63 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: 6
• 质子供体: 1
• Log P: 1.28
• LOG S: -4.02
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6