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

• ChemBase编号: 709963
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(Cc3n(cnc3)C)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cncn1C)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H28N6O/c1-16-12-17(2)28(25-16)20-6-4-19(5-7-20)24-22(29)18-8-10-27(11-9-18)14-21-13-23-15-26(21)3/h4-7,12-13,15,18H,8-11,14H2,1-3H3,(H,24,29)
• InChIKey: CVVKOGQIBCFRMX-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-[(1-methyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[(3-methylimidazol-4-yl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxamide

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): -0.36302337
• LogD (pH = 7.4): 1.2071636
• Log P: 1.8640122
• 摩尔折射率: 117.0918 cm^3
• 极化性: 43.98075 Å^3
• 极化表面积: 67.98 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: 1
• Log P: 1.5
• LOG S: -3.34
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5