1-[(3-hydroxyphenyl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 477184
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(C1CN(Cc2cc(O)ccc2)CCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccc(c1)O)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C22H24N4O2/c27-20-5-1-3-16(13-20)14-26-12-2-4-18(15-26)22(28)24-19-8-6-17(7-9-19)21-10-11-23-25-21/h1,3,5-11,13,18,27H,2,4,12,14-15H2,(H,23,25)(H,24,28)
• InChIKey: NLOGQTSKYAXHGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-hydroxyphenyl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-hydroxyphenyl)methyl]-N-[4-(2H-pyrazol-3-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(3-hydroxybenzyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.47987
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.29285374
• LogD (pH = 7.4): 2.0431635
• Log P: 2.8851624
• 摩尔折射率: 111.7879 cm^3
• 极化性: 43.173077 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.5
• LOG S: -4.32
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 5