N-[1-(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopentanecarboxamide

• ChemBase编号: 646997
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(c2occc2)cc1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C25H30N4O2/c30-25(21-4-1-2-5-21)27-24-11-14-26-29(24)22-12-15-28(16-13-22)18-19-7-9-20(10-8-19)23-6-3-17-31-23/h3,6-11,14,17,21-22H,1-2,4-5,12-13,15-16,18H2,(H,27,30)
• InChIKey: ZFCKSASYXIEKGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.84520376
• LogD (pH = 7.4): 2.5566375
• Log P: 3.855792
• 摩尔折射率: 133.2697 cm^3
• 极化性: 47.838917 Å^3
• 极化表面积: 63.3 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: 5
• 质子供体: 1
• Log P: 4.28
• LOG S: -6.44
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6