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

• ChemBase编号: 399071
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(Cc3cnc(nc3)C)CC2)cc1
• Canonical SMILES: Cc1ncc(cn1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H28N6O/c1-16-12-17(2)29(27-16)22-6-4-21(5-7-22)26-23(30)20-8-10-28(11-9-20)15-19-13-24-18(3)25-14-19/h4-7,12-14,20H,8-11,15H2,1-3H3,(H,26,30)
• InChIKey: VEEXVQNSPZEUOH-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-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(2-methyl-5-pyrimidinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.2226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12578055
• LogD (pH = 7.4): 1.8585902
• Log P: 2.3864172
• 摩尔折射率: 120.6515 cm^3
• 极化性: 45.382008 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -5.42
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5