N-(1-{1-[(3-phenoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 674828
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(Oc3ccccc3)ccc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C25H28N4O2/c30-25(20-9-10-20)27-24-11-14-26-29(24)21-12-15-28(16-13-21)18-19-5-4-8-23(17-19)31-22-6-2-1-3-7-22/h1-8,11,14,17,20-21H,9-10,12-13,15-16,18H2,(H,27,30)
• InChIKey: VBMWUGWFLDXVBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.071996
• LogD (pH = 7.4): 2.8452666
• Log P: 3.75947
• 摩尔折射率: 132.7814 cm^3
• 极化性: 46.66012 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: 3.98
• LOG S: -6.14
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7