N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 467726
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccccn1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H27N5O/c1-17-15-18(2)28(26-17)22-8-6-20(7-9-22)25-23(29)19-10-13-27(14-11-19)16-21-5-3-4-12-24-21/h3-9,12,15,19H,10-11,13-14,16H2,1-2H3,(H,25,29)
• InChIKey: BJGFOJZDMCXONH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(2-pyridinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.2226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.674339
• LogD (pH = 7.4): 2.3271456
• Log P: 2.7026045
• 摩尔折射率: 116.6837 cm^3
• 极化性: 44.51856 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -5.36
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5