N-[1-(1-{[4-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

• ChemBase编号: 438178
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(OC2CCCC2)cc1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C24H32N4O2/c29-24(19-7-8-19)26-23-11-14-25-28(23)20-12-15-27(16-13-20)17-18-5-9-22(10-6-18)30-21-3-1-2-4-21/h5-6,9-11,14,19-21H,1-4,7-8,12-13,15-17H2,(H,26,29)
• InChIKey: PEGANDIOZAYHJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6968631
• LogD (pH = 7.4): 2.4654384
• Log P: 3.4562132
• 摩尔折射率: 129.417 cm^3
• 极化性: 45.484676 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -6.16
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7