N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 647948
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(Cc3nc(ccc3)C)CC2)cc1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C24H29N5O/c1-17-5-4-6-22(25-17)16-28-13-11-20(12-14-28)24(30)26-21-7-9-23(10-8-21)29-19(3)15-18(2)27-29/h4-10,15,20H,11-14,16H2,1-3H3,(H,26,30)
• InChIKey: XGRSFJAYIQGPIO-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-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(6-methyl-2-pyridinyl)methyl]-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): 0.72384405
• LogD (pH = 7.4): 2.4069157
• Log P: 2.8339748
• 摩尔折射率: 121.2752 cm^3
• 极化性: 46.285183 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: 2.98
• LOG S: -5.83
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5