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

• ChemBase编号: 500790
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(c2ccccc2)cc1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H28N4O/c30-25(22-10-11-22)27-24-12-15-26-29(24)23-13-16-28(17-14-23)18-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-9,12,15,22-23H,10-11,13-14,16-18H2,(H,27,30)
• InChIKey: XQBCOZXTEHGGTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8190003
• LogD (pH = 7.4): 2.494347
• Log P: 3.906408
• 摩尔折射率: 131.6768 cm^3
• 极化性: 47.322514 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -6.48
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6