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

• ChemBase编号: 480317
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(CC(c3ccccc3)C)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)CC(c1ccccc1)C)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C26H32N4O/c1-19(22-7-5-4-6-8-22)18-29-15-13-23(14-16-29)26(31)27-24-9-11-25(12-10-24)30-21(3)17-20(2)28-30/h4-12,17,19,23H,13-16,18H2,1-3H3,(H,27,31)
• InChIKey: RGGIJEFJWUEORE-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-phenylpropyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(2-phenylpropyl)piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(2-phenylpropyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.222601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.103835
• LogD (pH = 7.4): 2.383508
• Log P: 4.4924393
• 摩尔折射率: 128.5894 cm^3
• 极化性: 49.05186 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.68
• LOG S: -6.56
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6